Table 6 (Deposited). Atomic positions, thermal displacement parameters, bond distances and angles and other geometrical parameters of epidotes at different temperatures (SHELX-97 format).
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INCREASING TEMPERATURE
Epidote 285 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75761 0.75000 0.15173 0.50000 0.01392 0.01061 0.00983 0.00000 0.00715 0.00000 0.01073
0.00112 0.00008 0.00000 0.00006 0.00000 0.00030 0.00032 0.00025 0.00000 0.00023 0.00000 0.00013
Ca2 0.60509 0.75000 0.42411 0.50000 0.01266 0.01870 0.00811 0.00000 0.00402 0.00000 0.01331
0.00110 0.00008 0.00000 0.00006 0.00000 0.00030 0.00037 0.00025 0.00000 0.00022 0.00000 0.00014
Si1 0.33929 0.75000 0.04760 0.50000 0.00708 0.00650 0.00636 0.00000 0.00295 0.00000 0.00662
0.00141 0.00010 0.00000 0.00008 0.00000 0.00037 0.00042 0.00033 0.00000 0.00029 0.00000 0.00016
Si2 0.68399 0.25000 0.27487 0.50000 0.00855 0.00602 0.00639 0.00000 0.00313 0.00000 0.00701
0.00145 0.00011 0.00000 0.00008 0.00000 0.00038 0.00041 0.00032 0.00000 0.00029 0.00000 0.00016
Si3 0.18412 0.75000 0.31838 0.50000 0.00663 0.00832 0.00500 0.00000 0.00212 0.00000 0.00678
0.00139 0.00010 0.00000 0.00008 0.00000 0.00037 0.00043 0.00032 0.00000 0.00029 0.00000 0.00017
Al1 0.00000 0.00000 0.00000 0.50000 0.00630 0.00577 0.00587 -0.00020 0.00185 -0.00062 0.00624
0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00044 0.00034 0.00031 0.00031 0.00033 0.00017
Al2 0.00000 0.00000 0.50000 0.50000 0.00726 0.00646 0.00720 -0.00013 0.00255 -0.00011 0.00717
0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00044 0.00035 0.00032 0.00032 0.00034 0.00018
Al3 0.29349 0.25000 0.22419 0.14953 0.00638 0.00835 0.00614 0.00000 0.00209 0.00000 0.00716
0.00087 0.00006 0.00000 0.00005 0.00187 0.00025 0.00028 0.00022 0.00000 0.00018 0.00000 0.00015
Fe3 0.29349 0.25000 0.22419 0.35047 0.00638 0.00835 0.00614 0.00000 0.00209 0.00000 0.00716
0.00087 0.00006 0.00000 0.00005 0.00187 0.00025 0.00028 0.00022 0.00000 0.00018 0.00000 0.00015
O1 0.23430 -0.00589 0.04158 1.00000 0.00912 0.00807 0.01222 0.00084 0.00552 0.00115 0.00947
0.00283 0.00017 0.00027 0.00013 0.00000 0.00069 0.00071 0.00061 0.00054 0.00055 0.00061 0.00029
O2 0.30351 -0.01799 0.35515 1.00000 0.01029 0.00861 0.00943 -0.00090 0.00427 -0.00244 0.00943
0.00280 0.00018 0.00027 0.00013 0.00000 0.00070 0.00074 0.00059 0.00052 0.00054 0.00057 0.00029
O3 0.79477 0.01389 0.34000 1.00000 0.00908 0.00901 0.01118 -0.00024 0.00040 0.00021 0.01114
0.00290 0.00018 0.00028 0.00014 0.00000 0.00069 0.00074 0.00060 0.00054 0.00055 0.00059 0.00030
O4 0.05278 0.25000 0.12914 0.50000 0.00799 0.00864 0.00620 0.00000 0.00233 0.00000 0.00786
0.00330 0.00025 0.00000 0.00018 0.00000 0.00097 0.00106 0.00082 0.00000 0.00076 0.00000 0.00041
O5 0.04094 0.75000 0.14516 0.50000 0.00809 0.00944 0.00622 0.00000 0.00194 0.00000 0.00831
0.00336 0.00025 0.00000 0.00019 0.00000 0.00097 0.00108 0.00079 0.00000 0.00074 0.00000 0.00041
O6 0.06707 0.75000 0.40632 0.50000 0.01163 0.00886 0.00750 0.00000 0.00582 0.00000 0.00873
0.00343 0.00025 0.00000 0.00019 0.00000 0.00105 0.00106 0.00083 0.00000 0.00076 0.00000 0.00041
O7 0.51488 0.75000 0.18036 0.50000 0.00793 0.01298 0.00923 0.00000 0.00216 0.00000 0.01058
0.00343 0.00026 0.00000 0.00019 0.00000 0.00099 0.00116 0.00088 0.00000 0.00078 0.00000 0.00043
O8 0.52402 0.25000 0.30745 0.50000 0.01500 0.01605 0.01550 0.00000 0.01019 0.00000 0.01424
0.00383 0.00028 0.00000 0.00021 0.00000 0.00115 0.00125 0.00097 0.00000 0.00089 0.00000 0.00047
O9 0.62874 0.25000 0.09909 0.50000 0.01948 0.02221 0.00776 0.00000 0.00771 0.00000 0.01583
0.00374 0.00028 0.00000 0.00020 0.00000 0.00127 0.00134 0.00087 0.00000 0.00088 0.00000 0.00050
O10 0.08232 0.25000 0.42849 0.50000 0.01064 0.00751 0.00926 0.00000 0.00592 0.00000 0.00856
0.00346 0.00025 0.00000 0.00019 0.00000 0.00102 0.00105 0.00087 0.00000 0.00077 0.00000 0.00041
H1 0.06679 0.25000 0.33377 0.50000 0.03478
0.00000 0.00000 0.00000 0.00000 0.00000 0.01171
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2990 (0.0022)
O3_$8 2.3296 (0.0015) 72.92 (0.05)
O3_$18 2.3296 (0.0015) 72.92 (0.05) 79.21 (0.08)
O1_$13 2.4605 (0.0014) 116.85 (0.05) 170.20 (0.06) 103.84 (0.05)
O1_$4 2.4605 (0.0014) 116.85 (0.05) 103.84 (0.05) 170.20 (0.06) 71.64 (0.07)
O5_$9 2.5495 (0.0022) 174.80 (0.06) 103.18 (0.05) 103.18 (0.05) 67.12 (0.05) 67.12 (0.05)
O6_$9 2.8546 (0.0020) 118.57 (0.06) 60.98 (0.05) 60.98 (0.05) 112.05 (0.05) 112.05 (0.05) 56.23 (0.06)
O9 2.9985 (0.0008) 73.42 (0.05) 130.78 (0.06) 57.09 (0.05) 56.53 (0.05) 123.16 (0.05) 107.57 (0.04) 107.91 (0.04)
O9_$8 2.9985 (0.0008) 73.42 (0.05) 57.09 (0.05) 130.78 (0.06) 123.16 (0.05) 56.53 (0.05) 107.57 (0.04) 107.91 (0.04)
Si2_$8 3.2578 (0.0005) 66.23 (0.02) 27.81 (0.04) 102.51 (0.04) 153.04 (0.04) 83.13 (0.04) 111.96 (0.02) 85.81 (0.03)
Si2 3.2578 (0.0005) 66.23 (0.02) 102.51 (0.04) 27.81 (0.04) 83.13 (0.04) 153.04 (0.04) 111.96 (0.02) 85.81 (0.03)
Si1_$4 3.3554 (0.0005) 93.69 (0.03) 159.85 (0.04) 82.51 (0.04) 27.85 (0.04) 95.59 (0.04) 89.14 (0.03) 116.38 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2506 (0.0019)
O2_$6 2.5288 (0.0014) 143.32 (0.03)
O2_$16 2.5288 (0.0014) 143.32 (0.03) 73.22 (0.07)
O10_$6 2.5292 (0.0021) 115.66 (0.08) 67.80 (0.05) 67.80 (0.05)
O3_$8 2.6494 (0.0017) 67.73 (0.05) 86.83 (0.05) 127.82 (0.05) 60.02 (0.05)
O3_$18 2.6494 (0.0017) 67.73 (0.05) 127.82 (0.05) 86.83 (0.05) 60.02 (0.05) 68.19 (0.07)
O2_$18 2.7888 (0.0016) 82.74 (0.06) 114.22 (0.04) 81.48 (0.05) 147.46 (0.04) 149.15 (0.04) 109.49 (0.05)
O2_$8 2.7888 (0.0016) 82.74 (0.06) 81.48 (0.05) 114.22 (0.04) 147.46 (0.04) 109.49 (0.05) 149.15 (0.04) 55.83 (0.06)
O8 3.0178 (0.0007) 69.88 (0.04) 146.69 (0.05) 73.96 (0.05) 104.42 (0.04) 118.29 (0.06) 55.16 (0.05) 54.76 (0.05)
O8_$8 3.0178 (0.0007) 69.88 (0.04) 73.96 (0.05) 146.69 (0.05) 104.42 (0.04) 55.16 (0.05) 118.29 (0.06) 107.22 (0.05)
Fe3_$6 3.2867 (0.0008) 175.57 (0.06) 37.16 (0.03) 37.16 (0.03) 68.77 (0.05) 115.77 (0.03) 115.77 (0.03) 93.35 (0.03)
Al3_$6 3.2867 (0.0008) 175.57 (0.06) 37.16 (0.03) 37.16 (0.03) 68.77 (0.05) 115.77 (0.03) 115.77 (0.03) 93.35 (0.03)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5647 (0.0020)
O9_$4 1.6321 (0.0021) 106.61 (0.12)
O1_$8 1.6474 (0.0016) 111.85 (0.06) 106.52 (0.07)
O1_$18 1.6474 (0.0016) 111.85 (0.06) 106.52 (0.07) 112.99 (0.12)
Ca1_$4 3.3554 (0.0005) 115.00 (0.04) 63.24 (0.03) 133.01 (0.06) 44.25 (0.05)
Ca1_$5 3.3554 (0.0005) 115.00 (0.04) 63.24 (0.03) 44.25 (0.05) 133.01 (0.06) 113.98 (0.03)
Ca1 3.4035 (0.0011) 34.79 (0.08) 71.81 (0.08) 122.56 (0.06) 122.56 (0.06) 98.67 (0.02) 98.67 (0.02)
Ca2 3.5278 (0.0010) 27.10 (0.08) 133.70 (0.08) 98.37 (0.05) 98.37 (0.05) 122.20 (0.01) 122.20 (0.01) 61.89 (0.02)
Si1 - O7 O9_$4 O1_$8 O1_$18 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5932 (0.0025)
O3_$18 1.6168 (0.0016) 110.91 (0.07)
O3 1.6168 (0.0016) 110.91 (0.07) 110.53 (0.11)
O9 1.6354 (0.0020) 110.49 (0.12) 106.93 (0.07) 106.93 (0.07)
Ca1_$2 3.2578 (0.0005) 115.11 (0.03) 132.78 (0.07) 42.23 (0.05) 66.22 (0.03)
Ca1 3.2578 (0.0005) 115.11 (0.03) 42.23 (0.05) 132.78 (0.07) 66.22 (0.03) 119.47 (0.03)
Ca2 3.4088 (0.0006) 62.29 (0.03) 49.12 (0.06) 134.60 (0.06) 117.55 (0.04) 175.78 (0.03) 64.62 (0.01)
Ca2_$2 3.4088 (0.0006) 62.29 (0.03) 134.60 (0.06) 49.12 (0.06) 117.55 (0.04) 64.62 (0.01) 175.78 (0.03) 111.27 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6222 (0.0016)
O2_$18 1.6222 (0.0016) 107.20 (0.12)
O6 1.6371 (0.0021) 112.41 (0.07) 112.41 (0.07)
O5 1.6709 (0.0019) 111.72 (0.06) 111.72 (0.06) 101.45 (0.11)
Ca2 3.4236 (0.0011) 53.71 (0.06) 53.71 (0.06) 134.03 (0.07) 124.52 (0.08)
Ca1_$3 3.4267 (0.0011) 126.17 (0.06) 126.17 (0.06) 56.00 (0.07) 45.44 (0.08) 169.97 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca2
Al1 - Distance Angles
O4 1.8414 (0.0011)
O4_$17 1.8414 (0.0011) 180.00 (0.09)
O1_$17 1.9408 (0.0014) 93.64 (0.08) 86.36 (0.08)
O1 1.9408 (0.0014) 86.36 (0.08) 93.64 (0.08) 180.00 (0.08)
O5_$20 1.9555 (0.0012) 83.98 (0.05) 96.02 (0.05) 89.35 (0.07) 90.65 (0.07)
O5_$2 1.9555 (0.0012) 96.02 (0.05) 83.98 (0.05) 90.65 (0.07) 89.35 (0.07) 180.00
Al1_$12 2.8138 (0.0001) 40.18 (0.04) 139.82 (0.04) 89.02 (0.04) 90.98 (0.04) 43.99 (0.04) 136.01 (0.04)
Al1_$11 2.8138 (0.0001) 139.82 (0.04) 40.18 (0.04) 90.98 (0.04) 89.02 (0.04) 136.01 (0.04) 43.99 (0.04) 180.00
Fe3_$17 2.9788 (0.0005) 140.98 (0.06) 39.02 (0.06) 48.32 (0.04) 131.68 (0.04) 86.86 (0.05) 93.14 (0.05) 118.18 (0.00)
Al3_$17 2.9788 (0.0005) 140.98 (0.06) 39.02 (0.06) 48.32 (0.04) 131.68 (0.04) 86.86 (0.05) 93.14 (0.05) 118.18 (0.00)
Fe3 2.9788 (0.0005) 39.02 (0.06) 140.98 (0.06) 131.68 (0.04) 48.32 (0.04) 93.14 (0.05) 86.86 (0.05) 61.82 (0.00)
Al3 2.9788 (0.0005) 39.02 (0.06) 140.98 (0.06) 131.68 (0.04) 48.32 (0.04) 93.14 (0.05) 86.86 (0.05) 61.82 (0.00)
Al1 - O4 O4_$17 O1_$17 O1 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$3 1.8523 (0.0013)
O3_$19 1.8523 (0.0013) 180.00
O10_$22 1.8706 (0.0013) 88.26 (0.08) 91.74 (0.07)
O10 1.8706 (0.0013) 91.74 (0.07) 88.26 (0.08) 180.00
O6_$21 1.9307 (0.0014) 90.28 (0.07) 89.72 (0.07) 95.83 (0.06) 84.17 (0.06)
O6_$2 1.9307 (0.0014) 89.72 (0.07) 90.28 (0.07) 84.17 (0.06) 95.83 (0.06) 180.00
Al2_$14 2.8138 (0.0001) 92.42 (0.05) 87.58 (0.05) 41.23 (0.05) 138.77 (0.05) 136.78 (0.04) 43.22 (0.04)
Al2_$15 2.8138 (0.0001) 87.58 (0.05) 92.42 (0.05) 138.77 (0.05) 41.23 (0.05) 43.22 (0.04) 136.78 (0.04) 180.00
Ca2_$6 3.5478 (0.0007) 133.21 (0.05) 46.79 (0.05) 136.88 (0.06) 43.12 (0.06) 95.20 (0.06) 84.80 (0.06) 113.36 (0.00)
Ca2_$1 3.5478 (0.0007) 46.79 (0.05) 133.21 (0.05) 43.12 (0.06) 136.88 (0.06) 84.80 (0.06) 95.20 (0.06) 66.64 (0.00)
Ca1_$6 3.5478 (0.0006) 143.69 (0.05) 36.31 (0.05) 94.75 (0.05) 85.25 (0.05) 53.41 (0.06) 126.59 (0.06) 113.36 (0.00)
Ca1_$1 3.5478 (0.0006) 36.31 (0.05) 143.69 (0.05) 85.25 (0.05) 94.75 (0.05) 126.59 (0.06) 53.41 (0.06) 66.64 (0.00)
Al2 - O3_$3 O3_$19 O10_$22 O10 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8522 (0.0023)
O4 1.9341 (0.0021) 177.56 (0.09)
O2_$18 1.9872 (0.0015) 88.38 (0.06) 93.20 (0.06)
O2 1.9872 (0.0015) 88.38 (0.06) 93.20 (0.06) 98.73 (0.08)
O1 2.2251 (0.0014) 101.53 (0.06) 76.65 (0.06) 167.27 (0.06) 89.61 (0.05)
O1_$18 2.2251 (0.0014) 101.53 (0.06) 76.65 (0.06) 89.61 (0.05) 167.27 (0.06) 80.66 (0.07)
Al1 2.9788 (0.0005) 141.63 (0.04) 36.83 (0.03) 129.99 (0.05) 85.74 (0.04) 40.65 (0.04) 81.53 (0.04)
Al1_$12 2.9788 (0.0005) 141.63 (0.04) 36.83 (0.03) 85.74 (0.04) 129.99 (0.05) 81.53 (0.04) 40.65 (0.04) 56.37 (0.01)
Ca2_$6 3.2867 (0.0008) 76.73 (0.06) 105.71 (0.06) 50.23 (0.04) 50.23 (0.04) 139.63 (0.04) 139.63 (0.04) 124.89 (0.02)
Ca1_$4 3.6454 (0.0007) 95.38 (0.07) 82.18 (0.06) 130.57 (0.04) 130.57 (0.04) 41.31 (0.04) 41.31 (0.04) 61.67 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8522 (0.0023)
O4 1.9341 (0.0021) 177.56 (0.09)
O2_$18 1.9872 (0.0015) 88.38 (0.06) 93.20 (0.06)
O2 1.9872 (0.0015) 88.38 (0.06) 93.20 (0.06) 98.73 (0.08)
O1 2.2251 (0.0014) 101.53 (0.06) 76.65 (0.06) 167.27 (0.06) 89.61 (0.05)
O1_$18 2.2251 (0.0014) 101.53 (0.06) 76.65 (0.06) 89.61 (0.05) 167.27 (0.06) 80.66 (0.07)
Al1 2.9788 (0.0005) 141.63 (0.04) 36.83 (0.03) 129.99 (0.05) 85.74 (0.04) 40.65 (0.04) 81.53 (0.04)
Al1_$12 2.9788 (0.0005) 141.63 (0.04) 36.83 (0.03) 85.74 (0.04) 129.99 (0.05) 81.53 (0.04) 40.65 (0.04) 56.37 (0.01)
Ca2_$6 3.2867 (0.0008) 76.73 (0.06) 105.71 (0.06) 50.23 (0.04) 50.23 (0.04) 139.63 (0.04) 139.63 (0.04) 124.89 (0.02)
Ca1_$4 3.6454 (0.0007) 95.38 (0.07) 82.18 (0.06) 130.57 (0.04) 130.57 (0.04) 41.31 (0.04) 41.31 (0.04) 61.67 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
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Epidote 210 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75748 0.75000 0.15167 0.50000 0.01133 0.00854 0.00776 0.00000 0.00557 0.00000 0.00869
0.00105 0.00008 0.00000 0.00006 0.00000 0.00028 0.00029 0.00023 0.00000 0.00021 0.00000 0.00012
Ca2 0.60587 0.75000 0.42458 0.50000 0.01031 0.01482 0.00656 0.00000 0.00312 0.00000 0.01073
0.00103 0.00008 0.00000 0.00006 0.00000 0.00028 0.00033 0.00023 0.00000 0.00021 0.00000 0.00012
Si1 0.33971 0.75000 0.04799 0.50000 0.00662 0.00601 0.00495 0.00000 0.00244 0.00000 0.00588
0.00137 0.00010 0.00000 0.00008 0.00000 0.00035 0.00040 0.00031 0.00000 0.00027 0.00000 0.00015
Si2 0.68355 0.25000 0.27491 0.50000 0.00717 0.00604 0.00600 0.00000 0.00309 0.00000 0.00631
0.00141 0.00010 0.00000 0.00008 0.00000 0.00036 0.00040 0.00030 0.00000 0.00027 0.00000 0.00015
Si3 0.18409 0.75000 0.31841 0.50000 0.00573 0.00703 0.00529 0.00000 0.00252 0.00000 0.00596
0.00136 0.00010 0.00000 0.00008 0.00000 0.00035 0.00040 0.00031 0.00000 0.00028 0.00000 0.00016
Al1 0.00000 0.00000 0.00000 0.50000 0.00517 0.00587 0.00446 -0.00028 0.00179 -0.00027 0.00526
0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00042 0.00032 0.00030 0.00029 0.00032 0.00016
Al2 0.00000 0.00000 0.50000 0.50000 0.00640 0.00497 0.00571 0.00020 0.00195 0.00008 0.00592
0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00041 0.00033 0.00030 0.00030 0.00033 0.00017
Al3 0.29342 0.25000 0.22405 0.14913 0.00567 0.00661 0.00476 0.00000 0.00147 0.00000 0.00595
0.00083 0.00006 0.00000 0.00005 0.00186 0.00024 0.00026 0.00021 0.00000 0.00017 0.00000 0.00014
Fe3 0.29342 0.25000 0.22405 0.35087 0.00567 0.00661 0.00476 0.00000 0.00147 0.00000 0.00595
0.00083 0.00006 0.00000 0.00005 0.00186 0.00024 0.00026 0.00021 0.00000 0.00017 0.00000 0.00014
O1 0.23421 -0.00534 0.04174 1.00000 0.00729 0.00761 0.00905 0.00085 0.00360 0.00086 0.00795
0.00270 0.00016 0.00026 0.00013 0.00000 0.00064 0.00067 0.00058 0.00052 0.00051 0.00058 0.00028
O2 0.30366 -0.01770 0.35500 1.00000 0.00877 0.00874 0.00855 -0.00150 0.00357 -0.00233 0.00873
0.00274 0.00017 0.00027 0.00013 0.00000 0.00066 0.00072 0.00056 0.00051 0.00051 0.00055 0.00028
O3 0.79467 0.01422 0.34001 1.00000 0.00843 0.00775 0.00955 -0.00058 0.00072 0.00038 0.00968
0.00284 0.00018 0.00027 0.00014 0.00000 0.00065 0.00071 0.00056 0.00052 0.00051 0.00055 0.00028
O4 0.05278 0.25000 0.12945 0.50000 0.00817 0.00575 0.00816 0.00000 0.00379 0.00000 0.00726
0.00326 0.00024 0.00000 0.00018 0.00000 0.00093 0.00098 0.00082 0.00000 0.00074 0.00000 0.00038
O5 0.04080 0.75000 0.14490 0.50000 0.00822 0.00610 0.00501 0.00000 0.00229 0.00000 0.00664
0.00323 0.00024 0.00000 0.00018 0.00000 0.00092 0.00098 0.00074 0.00000 0.00070 0.00000 0.00038
O6 0.06661 0.75000 0.40647 0.50000 0.00832 0.00772 0.00665 0.00000 0.00368 0.00000 0.00740
0.00326 0.00024 0.00000 0.00018 0.00000 0.00094 0.00100 0.00078 0.00000 0.00071 0.00000 0.00038
O7 0.51473 0.75000 0.18044 0.50000 0.00822 0.01072 0.00762 0.00000 0.00265 0.00000 0.00911
0.00332 0.00025 0.00000 0.00019 0.00000 0.00094 0.00107 0.00082 0.00000 0.00074 0.00000 0.00040
O8 0.52431 0.25000 0.30786 0.50000 0.01301 0.01379 0.01316 0.00000 0.00815 0.00000 0.01243
0.00365 0.00027 0.00000 0.00020 0.00000 0.00106 0.00117 0.00089 0.00000 0.00083 0.00000 0.00044
O9 0.62877 0.25000 0.09905 0.50000 0.01759 0.01908 0.00558 0.00000 0.00583 0.00000 0.01378
0.00355 0.00027 0.00000 0.00019 0.00000 0.00119 0.00123 0.00080 0.00000 0.00082 0.00000 0.00047
O10 0.08193 0.25000 0.42815 0.50000 0.00894 0.00837 0.00521 0.00000 0.00434 0.00000 0.00705
0.00325 0.00024 0.00000 0.00018 0.00000 0.00095 0.00101 0.00077 0.00000 0.00071 0.00000 0.00038
H1 0.06817 0.25000 0.33232 0.50000 0.02196
0.00000 0.00000 0.00000 0.00000 0.00000 0.00990
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2997 (0.0021)
O3_$8 2.3281 (0.0015) 72.97 (0.05)
O3_$18 2.3281 (0.0015) 72.97 (0.05) 79.28 (0.07)
O1_$13 2.4567 (0.0014) 116.90 (0.05) 170.10 (0.06) 103.86 (0.05)
O1_$4 2.4567 (0.0014) 116.90 (0.05) 103.86 (0.05) 170.10 (0.06) 71.50 (0.07)
O5_$9 2.5507 (0.0021) 174.81 (0.06) 103.14 (0.05) 103.14 (0.05) 67.07 (0.05) 67.07 (0.05)
O6_$9 2.8543 (0.0019) 118.56 (0.06) 60.96 (0.05) 60.96 (0.05) 112.05 (0.05) 112.05 (0.05) 56.25 (0.05)
O9 2.9954 (0.0008) 73.41 (0.04) 130.83 (0.06) 57.08 (0.05) 56.60 (0.05) 123.10 (0.05) 107.57 (0.04) 107.92 (0.04)
O9_$8 2.9954 (0.0008) 73.41 (0.04) 57.08 (0.05) 130.83 (0.06) 123.10 (0.05) 56.60 (0.05) 107.57 (0.04) 107.92 (0.04)
Si2_$8 3.2555 (0.0005) 66.18 (0.02) 27.81 (0.04) 102.54 (0.04) 152.99 (0.04) 83.22 (0.03) 112.01 (0.02) 85.84 (0.03)
Si2 3.2555 (0.0005) 66.18 (0.02) 102.54 (0.04) 27.81 (0.04) 83.22 (0.03) 152.99 (0.04) 112.01 (0.02) 85.84 (0.03)
Si1_$4 3.3534 (0.0005) 93.63 (0.03) 159.90 (0.04) 82.51 (0.04) 27.95 (0.04) 95.51 (0.04) 89.19 (0.03) 116.45 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2503 (0.0019)
O2_$6 2.5228 (0.0014) 143.33 (0.03)
O2_$16 2.5228 (0.0014) 143.33 (0.03) 73.24 (0.07)
O10_$6 2.5276 (0.0020) 115.88 (0.07) 67.92 (0.05) 67.92 (0.05)
O3_$18 2.6451 (0.0016) 67.85 (0.05) 128.04 (0.05) 86.92 (0.05) 60.12 (0.04)
O3_$8 2.6451 (0.0016) 67.85 (0.05) 86.92 (0.05) 128.04 (0.05) 60.12 (0.04) 68.32 (0.07)
O2_$18 2.7939 (0.0016) 82.42 (0.06) 114.18 (0.03) 81.49 (0.04) 147.57 (0.04) 109.37 (0.05) 148.94 (0.04)
O2_$8 2.7939 (0.0016) 82.42 (0.06) 81.49 (0.04) 114.18 (0.03) 147.57 (0.04) 148.94 (0.04) 109.37 (0.05) 55.73 (0.06)
O8 3.0152 (0.0007) 69.86 (0.03) 146.67 (0.05) 73.94 (0.05) 104.51 (0.04) 55.16 (0.05) 118.40 (0.06) 54.65 (0.05)
O8_$8 3.0152 (0.0007) 69.86 (0.03) 73.94 (0.05) 146.67 (0.05) 104.51 (0.04) 118.40 (0.06) 55.16 (0.05) 107.03 (0.05)
Fe3_$6 3.2798 (0.0007) 175.29 (0.06) 37.15 (0.03) 37.15 (0.03) 68.83 (0.04) 115.86 (0.03) 115.86 (0.03) 93.42 (0.03)
Al3_$6 3.2798 (0.0007) 175.29 (0.06) 37.15 (0.03) 37.15 (0.03) 68.83 (0.04) 115.86 (0.03) 115.86 (0.03) 93.42 (0.03)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$18 O3_$8 O2_$18
Si1 - Distance Angles
O7 1.5606 (0.0020)
O9_$4 1.6308 (0.0021) 106.71 (0.11)
O1_$18 1.6509 (0.0015) 111.97 (0.06) 106.41 (0.06)
O1_$8 1.6509 (0.0015) 111.97 (0.06) 106.41 (0.06) 112.84 (0.11)
Ca1_$4 3.3534 (0.0005) 115.05 (0.03) 63.19 (0.03) 44.22 (0.05) 132.83 (0.06)
Ca1_$5 3.3534 (0.0005) 115.05 (0.03) 63.19 (0.03) 132.83 (0.06) 44.22 (0.05) 113.90 (0.03)
Ca1 3.4013 (0.0011) 34.81 (0.08) 71.90 (0.08) 122.67 (0.05) 122.67 (0.05) 98.71 (0.02) 98.71 (0.02)
Ca2 3.5264 (0.0009) 27.00 (0.08) 133.71 (0.08) 98.54 (0.05) 98.54 (0.05) 122.23 (0.01) 122.23 (0.01) 61.81 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5888 (0.0024)
O3_$18 1.6157 (0.0015) 111.02 (0.07)
O3 1.6157 (0.0015) 111.02 (0.07) 110.25 (0.11)
O9 1.6344 (0.0019) 110.70 (0.12) 106.85 (0.07) 106.85 (0.07)
Ca1_$2 3.2555 (0.0005) 115.19 (0.03) 132.55 (0.07) 42.24 (0.05) 66.18 (0.03)
Ca1 3.2555 (0.0005) 115.19 (0.03) 42.24 (0.05) 132.55 (0.07) 66.18 (0.03) 119.40 (0.03)
Ca2 3.4029 (0.0006) 62.38 (0.03) 49.14 (0.06) 134.51 (0.06) 117.63 (0.03) 175.82 (0.03) 64.60 (0.01)
Ca2_$2 3.4029 (0.0006) 62.38 (0.03) 134.51 (0.06) 49.14 (0.06) 117.63 (0.03) 64.60 (0.01) 175.82 (0.03) 111.38 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6236 (0.0016)
O2_$18 1.6236 (0.0016) 107.09 (0.11)
O6 1.6400 (0.0021) 112.56 (0.06) 112.56 (0.06)
O5 1.6725 (0.0018) 111.70 (0.06) 111.70 (0.06) 101.32 (0.10)
Ca1_$3 3.4297 (0.0011) 126.22 (0.06) 126.22 (0.06) 55.91 (0.07) 45.41 (0.07)
Ca2 3.4317 (0.0011) 53.64 (0.06) 53.64 (0.06) 134.07 (0.07) 124.61 (0.08) 170.02 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4_$17 1.8411 (0.0011)
O4 1.8411 (0.0011) 180.00 (0.09)
O1 1.9406 (0.0014) 93.76 (0.07) 86.24 (0.07)
O1_$17 1.9406 (0.0014) 86.24 (0.07) 93.76 (0.07) 180.00
O5_$20 1.9514 (0.0012) 96.01 (0.05) 83.99 (0.05) 90.64 (0.07) 89.36 (0.07)
O5_$2 1.9514 (0.0012) 83.99 (0.05) 96.01 (0.05) 89.36 (0.07) 90.64 (0.07) 180.00 (0.12)
Al1_$12 2.8108 (0.0002) 139.76 (0.04) 40.24 (0.04) 90.89 (0.04) 89.11 (0.04) 43.93 (0.04) 136.07 (0.04)
Al1_$11 2.8108 (0.0002) 40.24 (0.04) 139.76 (0.04) 89.11 (0.04) 90.89 (0.04) 136.07 (0.04) 43.93 (0.04) 180.00
Al3 2.9776 (0.0005) 140.94 (0.06) 39.06 (0.06) 48.14 (0.04) 131.86 (0.04) 93.08 (0.05) 86.92 (0.05) 61.84 (0.01)
Fe3 2.9776 (0.0005) 140.94 (0.06) 39.06 (0.06) 48.14 (0.04) 131.86 (0.04) 93.08 (0.05) 86.92 (0.05) 61.84 (0.01)
Al3_$17 2.9776 (0.0005) 39.06 (0.06) 140.94 (0.06) 131.86 (0.04) 48.14 (0.04) 86.92 (0.05) 93.08 (0.05) 118.16 (0.01)
Fe3_$17 2.9776 (0.0005) 39.06 (0.06) 140.94 (0.06) 131.86 (0.04) 48.14 (0.04) 86.92 (0.05) 93.08 (0.05) 118.16 (0.01)
Al1 - O4_$17 O4 O1 O1_$17 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$19 1.8532 (0.0013)
O3_$3 1.8532 (0.0013) 180.00
O10 1.8687 (0.0013) 88.33 (0.07) 91.67 (0.07)
O10_$22 1.8687 (0.0013) 91.67 (0.07) 88.33 (0.07) 180.00
O6_$21 1.9254 (0.0013) 89.79 (0.07) 90.21 (0.07) 84.08 (0.06) 95.92 (0.06)
O6_$2 1.9254 (0.0013) 90.21 (0.07) 89.79 (0.07) 95.92 (0.06) 84.08 (0.06) 180.00
Al2_$14 2.8108 (0.0002) 87.53 (0.05) 92.47 (0.05) 138.77 (0.04) 41.23 (0.04) 136.88 (0.04) 43.12 (0.04)
Al2_$15 2.8108 (0.0002) 92.47 (0.05) 87.53 (0.05) 41.23 (0.04) 138.77 (0.04) 43.12 (0.04) 136.88 (0.04) 180.00
Ca2_$6 3.5434 (0.0006) 46.78 (0.05) 133.22 (0.05) 43.17 (0.06) 136.83 (0.06) 95.12 (0.05) 84.88 (0.05) 113.37 (0.00)
Ca2_$1 3.5434 (0.0006) 133.22 (0.05) 46.78 (0.05) 136.83 (0.06) 43.17 (0.06) 84.88 (0.05) 95.12 (0.05) 66.63 (0.00)
Ca1_$1 3.5455 (0.0006) 143.66 (0.05) 36.34 (0.05) 94.72 (0.05) 85.28 (0.05) 126.55 (0.05) 53.45 (0.05) 66.65 (0.00)
Ca1_$6 3.5455 (0.0006) 36.34 (0.05) 143.66 (0.05) 85.28 (0.05) 94.72 (0.05) 53.45 (0.05) 126.55 (0.05) 113.35 (0.00)
Al2 - O3_$19 O3_$3 O10 O10_$22 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8561 (0.0022)
O4 1.9347 (0.0020) 177.82 (0.09)
O2_$18 1.9829 (0.0014) 88.24 (0.06) 93.18 (0.06)
O2 1.9829 (0.0014) 88.24 (0.06) 93.18 (0.06) 98.74 (0.08)
O1 2.2180 (0.0014) 101.68 (0.06) 76.69 (0.05) 167.28 (0.05) 89.61 (0.05)
O1_$18 2.2180 (0.0014) 101.68 (0.06) 76.69 (0.05) 89.61 (0.05) 167.28 (0.05) 80.65 (0.07)
Al1 2.9776 (0.0005) 141.77 (0.04) 36.85 (0.03) 129.99 (0.04) 85.77 (0.04) 40.66 (0.04) 81.51 (0.04)
Al1_$12 2.9776 (0.0005) 141.77 (0.04) 36.85 (0.03) 85.77 (0.04) 129.99 (0.04) 81.51 (0.04) 40.66 (0.04) 56.33 (0.01)
Ca2_$6 3.2798 (0.0007) 76.66 (0.06) 105.52 (0.06) 50.21 (0.04) 50.21 (0.04) 139.63 (0.04) 139.63 (0.04) 124.80 (0.02)
Ca1_$4 3.6383 (0.0007) 95.51 (0.06) 82.31 (0.06) 130.57 (0.04) 130.57 (0.04) 41.32 (0.04) 41.32 (0.04) 61.72 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8561 (0.0022)
O4 1.9347 (0.0020) 177.82 (0.09)
O2_$18 1.9829 (0.0014) 88.24 (0.06) 93.18 (0.06)
O2 1.9829 (0.0014) 88.24 (0.06) 93.18 (0.06) 98.74 (0.08)
O1 2.2180 (0.0014) 101.68 (0.06) 76.69 (0.05) 167.28 (0.05) 89.61 (0.05)
O1_$18 2.2180 (0.0014) 101.68 (0.06) 76.69 (0.05) 89.61 (0.05) 167.28 (0.05) 80.65 (0.07)
Al1 2.9776 (0.0005) 141.77 (0.04) 36.85 (0.03) 129.99 (0.04) 85.77 (0.04) 40.66 (0.04) 81.51 (0.04)
Al1_$12 2.9776 (0.0005) 141.77 (0.04) 36.85 (0.03) 85.77 (0.04) 129.99 (0.04) 81.51 (0.04) 40.66 (0.04) 56.33 (0.01)
Ca2_$6 3.2798 (0.0007) 76.66 (0.06) 105.52 (0.06) 50.21 (0.04) 50.21 (0.04) 139.63 (0.04) 139.63 (0.04) 124.80 (0.02)
Ca1_$4 3.6383 (0.0007) 95.51 (0.06) 82.31 (0.06) 130.57 (0.04) 130.57 (0.04) 41.32 (0.04) 41.32 (0.04) 61.72 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 185 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75758 0.75000 0.15181 0.50000 0.01029 0.00865 0.00725 0.00000 0.00541 0.00000 0.00815
0.00103 0.00008 0.00000 0.00006 0.00000 0.00027 0.00029 0.00023 0.00000 0.00021 0.00000 0.00012
Ca2 0.60592 0.75000 0.42467 0.50000 0.00998 0.01457 0.00587 0.00000 0.00261 0.00000 0.01041
0.00102 0.00008 0.00000 0.00006 0.00000 0.00028 0.00032 0.00022 0.00000 0.00020 0.00000 0.00012
Si1 0.33978 0.75000 0.04802 0.50000 0.00711 0.00529 0.00477 0.00000 0.00220 0.00000 0.00584
0.00135 0.00010 0.00000 0.00008 0.00000 0.00036 0.00040 0.00031 0.00000 0.00027 0.00000 0.00016
Si2 0.68374 0.25000 0.27499 0.50000 0.00771 0.00516 0.00575 0.00000 0.00294 0.00000 0.00619
0.00139 0.00010 0.00000 0.00008 0.00000 0.00037 0.00039 0.00030 0.00000 0.00027 0.00000 0.00015
Si3 0.18411 0.75000 0.31841 0.50000 0.00534 0.00601 0.00455 0.00000 0.00210 0.00000 0.00531
0.00133 0.00010 0.00000 0.00008 0.00000 0.00035 0.00039 0.00031 0.00000 0.00027 0.00000 0.00015
Al1 0.00000 0.00000 0.00000 0.50000 0.00551 0.00477 0.00470 -0.00028 0.00192 0.00002 0.00508
0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00041 0.00033 0.00029 0.00029 0.00032 0.00016
Al2 0.00000 0.00000 0.50000 0.50000 0.00697 0.00462 0.00626 -0.00018 0.00254 -0.00035 0.00606
0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00042 0.00034 0.00030 0.00030 0.00033 0.00017
Al3 0.29341 0.25000 0.22400 0.14920 0.00529 0.00650 0.00482 0.00000 0.00180 0.00000 0.00567
0.00083 0.00006 0.00000 0.00005 0.00181 0.00024 0.00026 0.00021 0.00000 0.00017 0.00000 0.00014
Fe3 0.29341 0.25000 0.22400 0.35080 0.00529 0.00650 0.00482 0.00000 0.00180 0.00000 0.00567
0.00083 0.00006 0.00000 0.00005 0.00181 0.00024 0.00026 0.00021 0.00000 0.00017 0.00000 0.00014
O1 0.23414 -0.00543 0.04179 1.00000 0.00630 0.00584 0.01023 -0.00038 0.00383 -0.00103 0.00736
0.00263 0.00016 0.00025 0.00013 0.00000 0.00064 0.00065 0.00057 0.00051 0.00051 0.00056 0.00027
O2 0.30385 -0.01793 0.35538 1.00000 0.00880 0.00848 0.00867 -0.00114 0.00405 -0.00154 0.00854
0.00271 0.00017 0.00027 0.00013 0.00000 0.00067 0.00072 0.00056 0.00051 0.00052 0.00055 0.00028
O3 0.79459 0.01374 0.34013 1.00000 0.00743 0.00812 0.00773 -0.00070 -0.00072 0.00025 0.00915
0.00274 0.00017 0.00027 0.00013 0.00000 0.00064 0.00071 0.00054 0.00050 0.00050 0.00054 0.00028
O4 0.05252 0.25000 0.12969 0.50000 0.00608 0.00681 0.00605 0.00000 0.00133 0.00000 0.00675
0.00313 0.00024 0.00000 0.00018 0.00000 0.00092 0.00101 0.00079 0.00000 0.00072 0.00000 0.00039
O5 0.04120 0.75000 0.14495 0.50000 0.00587 0.00799 0.00607 0.00000 0.00215 0.00000 0.00679
0.00319 0.00023 0.00000 0.00018 0.00000 0.00091 0.00102 0.00075 0.00000 0.00070 0.00000 0.00038
O6 0.06672 0.75000 0.40648 0.50000 0.00862 0.00769 0.00654 0.00000 0.00407 0.00000 0.00733
0.00322 0.00024 0.00000 0.00018 0.00000 0.00096 0.00101 0.00078 0.00000 0.00071 0.00000 0.00039
O7 0.51559 0.75000 0.18103 0.50000 0.00765 0.00982 0.00623 0.00000 0.00087 0.00000 0.00863
0.00323 0.00024 0.00000 0.00018 0.00000 0.00094 0.00105 0.00080 0.00000 0.00072 0.00000 0.00040
O8 0.52390 0.25000 0.30775 0.50000 0.01141 0.01491 0.01263 0.00000 0.00763 0.00000 0.01212
0.00357 0.00026 0.00000 0.00020 0.00000 0.00105 0.00119 0.00089 0.00000 0.00081 0.00000 0.00044
O9 0.62807 0.25000 0.09903 0.50000 0.01594 0.01878 0.00643 0.00000 0.00571 0.00000 0.01340
0.00349 0.00026 0.00000 0.00019 0.00000 0.00116 0.00123 0.00081 0.00000 0.00081 0.00000 0.00046
O10 0.08202 0.25000 0.42811 0.50000 0.00934 0.00875 0.00549 0.00000 0.00376 0.00000 0.00766
0.00325 0.00024 0.00000 0.00018 0.00000 0.00097 0.00103 0.00079 0.00000 0.00072 0.00000 0.00039
H1 0.07213 0.25000 0.33464 0.50000 0.04312
0.00000 0.00000 0.00000 0.00000 0.00000 0.01256
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2960 (0.0021)
O3_$8 2.3290 (0.0014) 72.82 (0.05)
O3_$18 2.3290 (0.0014) 72.82 (0.05) 79.14 (0.07)
O1_$13 2.4610 (0.0014) 116.99 (0.05) 170.16 (0.05) 103.97 (0.05)
O1_$4 2.4610 (0.0014) 116.99 (0.05) 103.97 (0.05) 170.16 (0.05) 71.45 (0.06)
O5_$9 2.5543 (0.0021) 174.71 (0.06) 103.21 (0.05) 103.21 (0.05) 67.06 (0.04) 67.06 (0.04)
O6_$9 2.8558 (0.0018) 118.42 (0.06) 60.95 (0.04) 60.95 (0.04) 112.09 (0.05) 112.09 (0.05) 56.29 (0.05)
O9 2.9997 (0.0008) 73.34 (0.04) 130.72 (0.05) 57.16 (0.05) 56.67 (0.05) 123.06 (0.05) 107.67 (0.04) 108.00 (0.04)
O9_$8 2.9997 (0.0008) 73.34 (0.04) 57.16 (0.05) 130.72 (0.05) 123.06 (0.05) 56.67 (0.05) 107.67 (0.04) 108.00 (0.04)
Si2_$8 3.2574 (0.0005) 66.16 (0.02) 27.84 (0.04) 102.47 (0.04) 152.96 (0.04) 83.24 (0.03) 112.00 (0.02) 85.81 (0.03)
Si2 3.2574 (0.0005) 66.16 (0.02) 102.47 (0.04) 27.84 (0.04) 83.24 (0.03) 152.96 (0.04) 112.00 (0.02) 85.81 (0.03)
Si1_$4 3.3573 (0.0005) 93.70 (0.03) 159.85 (0.04) 82.61 (0.04) 27.94 (0.04) 95.45 (0.04) 89.18 (0.03) 116.49 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2493 (0.0018)
O2_$6 2.5229 (0.0014) 143.26 (0.03)
O2_$16 2.5229 (0.0014) 143.26 (0.03) 73.37 (0.07)
O10_$6 2.5274 (0.0020) 115.76 (0.07) 67.93 (0.05) 67.93 (0.05)
O3_$8 2.6441 (0.0016) 67.70 (0.05) 86.93 (0.04) 128.09 (0.05) 60.16 (0.04)
O3_$18 2.6441 (0.0016) 67.70 (0.05) 128.09 (0.05) 86.93 (0.04) 60.16 (0.04) 68.27 (0.07)
O2_$18 2.7935 (0.0015) 82.60 (0.06) 114.15 (0.03) 81.41 (0.04) 147.53 (0.04) 148.96 (0.04) 109.41 (0.05)
O2_$8 2.7935 (0.0015) 82.60 (0.06) 81.41 (0.04) 114.15 (0.03) 147.53 (0.04) 109.41 (0.05) 148.96 (0.04) 55.73 (0.06)
O8 3.0185 (0.0007) 69.84 (0.03) 146.76 (0.05) 73.91 (0.05) 104.58 (0.04) 118.39 (0.05) 55.22 (0.05) 54.62 (0.05)
O8_$8 3.0185 (0.0007) 69.84 (0.03) 73.91 (0.05) 146.76 (0.05) 104.58 (0.04) 55.22 (0.05) 118.39 (0.05) 106.98 (0.05)
Fe3_$6 3.2838 (0.0007) 175.43 (0.06) 37.22 (0.03) 37.22 (0.03) 68.81 (0.04) 115.90 (0.03) 115.90 (0.03) 93.37 (0.03)
Al3_$6 3.2838 (0.0007) 175.43 (0.06) 37.22 (0.03) 37.22 (0.03) 68.81 (0.04) 115.90 (0.03) 115.90 (0.03) 93.37 (0.03)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5685 (0.0019)
O9_$4 1.6359 (0.0021) 106.59 (0.11)
O1_$18 1.6522 (0.0015) 111.98 (0.06) 106.51 (0.06)
O1_$8 1.6522 (0.0015) 111.98 (0.06) 106.51 (0.06) 112.77 (0.11)
Ca1_$4 3.3573 (0.0005) 115.09 (0.03) 63.22 (0.03) 44.26 (0.05) 132.79 (0.06)
Ca1_$5 3.3573 (0.0005) 115.09 (0.03) 63.22 (0.03) 132.79 (0.06) 44.26 (0.05) 113.82 (0.02)
Ca1 3.4022 (0.0011) 34.80 (0.08) 71.78 (0.08) 122.69 (0.05) 122.69 (0.05) 98.74 (0.02) 98.74 (0.02)
Ca2 3.5309 (0.0009) 27.01 (0.08) 133.60 (0.08) 98.52 (0.05) 98.52 (0.05) 122.27 (0.01) 122.27 (0.01) 61.82 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5934 (0.0024)
O3_$18 1.6180 (0.0015) 110.92 (0.07)
O3 1.6180 (0.0015) 110.92 (0.07) 110.47 (0.11)
O9 1.6363 (0.0019) 110.36 (0.11) 107.01 (0.07) 107.01 (0.07)
Ca1_$2 3.2574 (0.0005) 115.15 (0.03) 132.71 (0.07) 42.24 (0.05) 66.27 (0.03)
Ca1 3.2574 (0.0005) 115.15 (0.03) 42.24 (0.05) 132.71 (0.07) 66.27 (0.03) 119.43 (0.03)
Ca2 3.4062 (0.0006) 62.39 (0.03) 49.02 (0.06) 134.50 (0.06) 117.55 (0.03) 175.79 (0.03) 64.60 (0.01)
Ca2_$2 3.4062 (0.0006) 62.39 (0.03) 134.50 (0.06) 49.02 (0.06) 117.55 (0.03) 64.60 (0.01) 175.79 (0.03) 111.34 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6242 (0.0015)
O2_$18 1.6242 (0.0015) 107.00 (0.11)
O6 1.6404 (0.0021) 112.46 (0.06) 112.46 (0.06)
O5 1.6729 (0.0018) 111.76 (0.06) 111.76 (0.06) 101.49 (0.10)
Ca1_$3 3.4300 (0.0010) 126.28 (0.05) 126.28 (0.05) 55.96 (0.07) 45.53 (0.07)
Ca2 3.4324 (0.0011) 53.61 (0.06) 53.61 (0.06) 134.00 (0.07) 124.51 (0.08) 170.04 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8445 (0.0011)
O4_$17 1.8445 (0.0011) 180.00 (0.13)
O1 1.9402 (0.0013) 86.33 (0.07) 93.67 (0.07)
O1_$17 1.9402 (0.0013) 93.67 (0.07) 86.33 (0.07) 180.00 (0.08)
O5_$20 1.9532 (0.0012) 84.09 (0.05) 95.91 (0.05) 90.77 (0.07) 89.23 (0.07)
O5_$2 1.9532 (0.0012) 95.91 (0.05) 84.09 (0.05) 89.23 (0.07) 90.77 (0.07) 180.00 (0.12)
Al1_$12 2.8128 (0.0001) 40.32 (0.04) 139.68 (0.04) 90.90 (0.04) 89.10 (0.04) 43.94 (0.04) 136.06 (0.04)
Al1_$11 2.8128 (0.0001) 139.68 (0.04) 40.32 (0.04) 89.10 (0.04) 90.90 (0.04) 136.06 (0.04) 43.94 (0.04) 180.00
Fe3 2.9795 (0.0004) 39.12 (0.06) 140.88 (0.06) 48.15 (0.04) 131.85 (0.04) 93.17 (0.04) 86.83 (0.04) 61.83 (0.00)
Al3 2.9795 (0.0004) 39.12 (0.06) 140.88 (0.06) 48.15 (0.04) 131.85 (0.04) 93.17 (0.04) 86.83 (0.04) 61.83 (0.00)
Al3_$17 2.9795 (0.0004) 140.88 (0.06) 39.12 (0.06) 131.85 (0.04) 48.15 (0.04) 86.83 (0.04) 93.17 (0.04) 118.17 (0.00)
Fe3_$17 2.9795 (0.0004) 140.88 (0.06) 39.12 (0.06) 131.85 (0.04) 48.15 (0.04) 86.83 (0.04) 93.17 (0.04) 118.17 (0.00)
Al1 - O4 O4_$17 O1 O1_$17 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$19 1.8543 (0.0013)
O3_$3 1.8543 (0.0013) 180.00
O10 1.8707 (0.0013) 88.26 (0.07) 91.74 (0.07)
O10_$22 1.8707 (0.0013) 91.74 (0.07) 88.26 (0.07) 180.00
O6_$21 1.9273 (0.0013) 89.74 (0.07) 90.26 (0.07) 84.12 (0.06) 95.88 (0.06)
O6_$2 1.9273 (0.0013) 90.26 (0.07) 89.74 (0.07) 95.88 (0.06) 84.12 (0.06) 180.00
Al2_$14 2.8128 (0.0001) 87.61 (0.05) 92.39 (0.05) 138.75 (0.05) 41.25 (0.05) 136.86 (0.04) 43.14 (0.04)
Al2_$15 2.8128 (0.0001) 92.39 (0.05) 87.61 (0.05) 41.25 (0.05) 138.75 (0.05) 43.14 (0.04) 136.86 (0.04) 180.00
Ca2_$1 3.5442 (0.0006) 133.27 (0.05) 46.73 (0.05) 136.84 (0.06) 43.16 (0.06) 84.88 (0.05) 95.12 (0.05) 66.62 (0.00)
Ca2_$6 3.5442 (0.0006) 46.73 (0.05) 133.27 (0.05) 43.16 (0.06) 136.84 (0.06) 95.12 (0.05) 84.88 (0.05) 113.38 (0.00)
Ca1_$1 3.5482 (0.0005) 143.69 (0.05) 36.31 (0.05) 94.69 (0.05) 85.31 (0.05) 126.57 (0.05) 53.43 (0.05) 66.65 (0.00)
Ca1_$6 3.5482 (0.0005) 36.31 (0.05) 143.69 (0.05) 85.31 (0.05) 94.69 (0.05) 53.43 (0.05) 126.57 (0.05) 113.35 (0.00)
Al2 - O3_$19 O3_$3 O10 O10_$22 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8534 (0.0022)
O4 1.9372 (0.0020) 177.96 (0.08)
O2_$18 1.9882 (0.0014) 88.16 (0.06) 93.17 (0.06)
O2 1.9882 (0.0014) 88.16 (0.06) 93.17 (0.06) 98.60 (0.08)
O1 2.2199 (0.0013) 101.73 (0.06) 76.74 (0.05) 167.35 (0.05) 89.67 (0.05)
O1_$18 2.2199 (0.0013) 101.73 (0.06) 76.74 (0.05) 89.67 (0.05) 167.35 (0.05) 80.67 (0.07)
Al1 2.9795 (0.0004) 141.78 (0.04) 36.93 (0.03) 130.06 (0.04) 85.86 (0.04) 40.62 (0.04) 81.49 (0.04)
Al1_$12 2.9795 (0.0004) 141.78 (0.04) 36.93 (0.03) 85.86 (0.04) 130.06 (0.04) 81.49 (0.04) 40.62 (0.04) 56.33 (0.01)
Ca2_$6 3.2838 (0.0007) 76.62 (0.06) 105.42 (0.06) 50.13 (0.04) 50.13 (0.04) 139.62 (0.04) 139.62 (0.04) 124.81 (0.02)
Ca1_$4 3.6436 (0.0007) 95.57 (0.06) 82.39 (0.05) 130.65 (0.04) 130.65 (0.04) 41.33 (0.04) 41.33 (0.04) 61.69 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8534 (0.0022)
O4 1.9372 (0.0020) 177.96 (0.08)
O2_$18 1.9882 (0.0014) 88.16 (0.06) 93.17 (0.06)
O2 1.9882 (0.0014) 88.16 (0.06) 93.17 (0.06) 98.60 (0.08)
O1 2.2199 (0.0013) 101.73 (0.06) 76.74 (0.05) 167.35 (0.05) 89.67 (0.05)
O1_$18 2.2199 (0.0013) 101.73 (0.06) 76.74 (0.05) 89.67 (0.05) 167.35 (0.05) 80.67 (0.07)
Al1 2.9795 (0.0004) 141.78 (0.04) 36.93 (0.03) 130.06 (0.04) 85.86 (0.04) 40.62 (0.04) 81.49 (0.04)
Al1_$12 2.9795 (0.0004) 141.78 (0.04) 36.93 (0.03) 85.86 (0.04) 130.06 (0.04) 81.49 (0.04) 40.62 (0.04) 56.33 (0.01)
Ca2_$6 3.2838 (0.0007) 76.62 (0.06) 105.42 (0.06) 50.13 (0.04) 50.13 (0.04) 139.62 (0.04) 139.62 (0.04) 124.81 (0.02)
Ca1_$4 3.6436 (0.0007) 95.57 (0.06) 82.39 (0.05) 130.65 (0.04) 130.65 (0.04) 41.33 (0.04) 41.33 (0.04) 61.69 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 160 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75762 0.75000 0.15181 0.50000 0.00999 0.00827 0.00638 0.00000 0.00476 0.00000 0.00777
0.00099 0.00007 0.00000 0.00005 0.00000 0.00026 0.00028 0.00022 0.00000 0.00020 0.00000 0.00011
Ca2 0.60601 0.75000 0.42489 0.50000 0.00875 0.01322 0.00541 0.00000 0.00237 0.00000 0.00936
0.00098 0.00007 0.00000 0.00006 0.00000 0.00026 0.00031 0.00022 0.00000 0.00020 0.00000 0.00012
Si1 0.33972 0.75000 0.04806 0.50000 0.00640 0.00609 0.00518 0.00000 0.00258 0.00000 0.00586
0.00133 0.00010 0.00000 0.00007 0.00000 0.00035 0.00040 0.00030 0.00000 0.00027 0.00000 0.00015
Si2 0.68375 0.25000 0.27510 0.50000 0.00752 0.00558 0.00540 0.00000 0.00288 0.00000 0.00613
0.00137 0.00010 0.00000 0.00008 0.00000 0.00035 0.00039 0.00029 0.00000 0.00027 0.00000 0.00015
Si3 0.18387 0.75000 0.31829 0.50000 0.00511 0.00660 0.00451 0.00000 0.00204 0.00000 0.00541
0.00131 0.00010 0.00000 0.00007 0.00000 0.00034 0.00039 0.00030 0.00000 0.00026 0.00000 0.00015
Al1 0.00000 0.00000 0.00000 0.50000 0.00466 0.00548 0.00456 -0.00039 0.00153 -0.00026 0.00506
0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00041 0.00031 0.00029 0.00028 0.00031 0.00016
Al2 0.00000 0.00000 0.50000 0.50000 0.00684 0.00513 0.00507 -0.00035 0.00243 -0.00009 0.00572
0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00041 0.00032 0.00029 0.00029 0.00032 0.00016
Al3 0.29334 0.25000 0.22399 0.15147 0.00509 0.00634 0.00412 0.00000 0.00176 0.00000 0.00526
0.00080 0.00006 0.00000 0.00005 0.00181 0.00023 0.00026 0.00020 0.00000 0.00016 0.00000 0.00013
Fe3 0.29334 0.25000 0.22399 0.34853 0.00509 0.00634 0.00412 0.00000 0.00176 0.00000 0.00526
0.00080 0.00006 0.00000 0.00005 0.00181 0.00023 0.00026 0.00020 0.00000 0.00016 0.00000 0.00013
O1 0.23447 -0.00584 0.04197 1.00000 0.00626 0.00736 0.00889 0.00056 0.00375 -0.00020 0.00732
0.00261 0.00016 0.00025 0.00012 0.00000 0.00061 0.00067 0.00054 0.00050 0.00049 0.00056 0.00027
O2 0.30420 -0.01778 0.35507 1.00000 0.00763 0.00935 0.00752 -0.00108 0.00373 -0.00141 0.00799
0.00264 0.00016 0.00026 0.00012 0.00000 0.00063 0.00072 0.00053 0.00049 0.00049 0.00053 0.00027
O3 0.79489 0.01385 0.34023 1.00000 0.00740 0.00702 0.00818 -0.00006 0.00086 -0.00038 0.00840
0.00269 0.00016 0.00026 0.00013 0.00000 0.00061 0.00068 0.00053 0.00049 0.00049 0.00052 0.00027
O4 0.05241 0.25000 0.12946 0.50000 0.00656 0.00910 0.00449 0.00000 0.00199 0.00000 0.00685
0.00309 0.00023 0.00000 0.00017 0.00000 0.00089 0.00102 0.00075 0.00000 0.00070 0.00000 0.00038
O5 0.04093 0.75000 0.14500 0.50000 0.00661 0.00625 0.00494 0.00000 0.00126 0.00000 0.00636
0.00311 0.00023 0.00000 0.00018 0.00000 0.00088 0.00098 0.00072 0.00000 0.00068 0.00000 0.00037
O6 0.06685 0.75000 0.40661 0.50000 0.00674 0.00704 0.00819 0.00000 0.00370 0.00000 0.00715
0.00316 0.00023 0.00000 0.00018 0.00000 0.00090 0.00098 0.00078 0.00000 0.00070 0.00000 0.00037
O7 0.51524 0.75000 0.18083 0.50000 0.00561 0.01104 0.00738 0.00000 0.00168 0.00000 0.00839
0.00316 0.00023 0.00000 0.00018 0.00000 0.00088 0.00106 0.00079 0.00000 0.00071 0.00000 0.00039
O8 0.52471 0.25000 0.30857 0.50000 0.01271 0.01194 0.01226 0.00000 0.00849 0.00000 0.01120
0.00351 0.00025 0.00000 0.00019 0.00000 0.00102 0.00111 0.00086 0.00000 0.00079 0.00000 0.00042
O9 0.62854 0.25000 0.09919 0.50000 0.01517 0.01693 0.00701 0.00000 0.00569 0.00000 0.01271
0.00343 0.00026 0.00000 0.00019 0.00000 0.00111 0.00117 0.00079 0.00000 0.00079 0.00000 0.00044
O10 0.08230 0.25000 0.42839 0.50000 0.00922 0.00606 0.00457 0.00000 0.00361 0.00000 0.00639
0.00313 0.00023 0.00000 0.00017 0.00000 0.00093 0.00096 0.00074 0.00000 0.00069 0.00000 0.00037
H1 0.07121 0.25000 0.33559 0.50000 0.01565
0.00000 0.00000 0.00000 0.00000 0.00000 0.00893
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2973 (0.0020)
O3_$8 2.3283 (0.0014) 72.92 (0.05)
O3_$18 2.3283 (0.0014) 72.92 (0.05) 79.13 (0.07)
O1_$13 2.4610 (0.0013) 116.85 (0.05) 170.19 (0.05) 103.94 (0.05)
O1_$4 2.4610 (0.0013) 116.85 (0.05) 103.94 (0.05) 170.19 (0.05) 71.51 (0.06)
O5_$9 2.5501 (0.0020) 174.75 (0.06) 103.13 (0.05) 103.13 (0.05) 67.16 (0.04) 67.16 (0.04)
O6_$9 2.8564 (0.0018) 118.48 (0.06) 60.89 (0.04) 60.89 (0.04) 112.16 (0.05) 112.16 (0.05) 56.27 (0.05)
O9 2.9961 (0.0007) 73.37 (0.04) 130.75 (0.05) 57.17 (0.05) 56.59 (0.05) 123.07 (0.05) 107.63 (0.04) 107.96 (0.04)
O9_$8 2.9961 (0.0007) 73.37 (0.04) 57.17 (0.05) 130.75 (0.05) 123.07 (0.05) 56.59 (0.05) 107.63 (0.04) 107.96 (0.04)
Si2 3.2555 (0.0005) 66.17 (0.02) 102.45 (0.04) 27.86 (0.03) 83.22 (0.03) 152.98 (0.04) 112.01 (0.02) 85.80 (0.03)
Si2_$8 3.2555 (0.0005) 66.17 (0.02) 27.86 (0.03) 102.45 (0.04) 152.98 (0.04) 83.22 (0.03) 112.01 (0.02) 85.80 (0.03)
Si1_$4 3.3552 (0.0005) 93.67 (0.03) 159.88 (0.04) 82.64 (0.03) 27.86 (0.03) 95.44 (0.04) 89.19 (0.03) 116.51 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2520 (0.0018)
O2_$6 2.5220 (0.0013) 143.31 (0.03)
O2_$16 2.5220 (0.0013) 143.31 (0.03) 73.28 (0.06)
O10_$6 2.5234 (0.0019) 115.77 (0.07) 68.05 (0.05) 68.05 (0.05)
O3_$18 2.6448 (0.0015) 67.76 (0.05) 128.15 (0.05) 87.04 (0.04) 60.09 (0.04)
O3_$8 2.6448 (0.0015) 67.76 (0.05) 87.04 (0.04) 128.15 (0.05) 60.09 (0.04) 68.22 (0.07)
O2_$18 2.7898 (0.0015) 82.40 (0.05) 114.18 (0.03) 81.44 (0.04) 147.61 (0.04) 109.33 (0.04) 148.85 (0.04)
O2_$8 2.7898 (0.0015) 82.40 (0.05) 81.44 (0.04) 114.18 (0.03) 147.61 (0.04) 148.85 (0.04) 109.33 (0.04) 55.79 (0.06)
O8 3.0139 (0.0007) 69.91 (0.03) 146.62 (0.05) 73.86 (0.04) 104.47 (0.04) 55.20 (0.05) 118.36 (0.05) 54.61 (0.05)
O8_$8 3.0139 (0.0007) 69.91 (0.03) 73.86 (0.04) 146.62 (0.05) 104.47 (0.04) 118.36 (0.05) 55.20 (0.05) 107.06 (0.05)
Fe3_$6 3.2803 (0.0007) 175.37 (0.06) 37.15 (0.03) 37.15 (0.03) 68.85 (0.04) 115.89 (0.03) 115.89 (0.03) 93.52 (0.03)
Al3_$6 3.2803 (0.0007) 175.37 (0.06) 37.15 (0.03) 37.15 (0.03) 68.85 (0.04) 115.89 (0.03) 115.89 (0.03) 93.52 (0.03)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$18 O3_$8 O2_$18
Si1 - Distance Angles
O7 1.5655 (0.0019)
O9_$4 1.6348 (0.0020) 106.71 (0.11)
O1_$18 1.6474 (0.0015) 111.94 (0.06) 106.46 (0.06)
O1_$8 1.6474 (0.0015) 111.94 (0.06) 106.46 (0.06) 112.83 (0.11)
Ca1_$4 3.3552 (0.0005) 115.11 (0.03) 63.16 (0.03) 44.28 (0.05) 132.82 (0.06)
Ca1_$5 3.3552 (0.0005) 115.11 (0.03) 63.16 (0.03) 132.82 (0.06) 44.28 (0.05) 113.79 (0.02)
Ca1 3.4019 (0.0010) 34.80 (0.07) 71.91 (0.08) 122.66 (0.05) 122.66 (0.05) 98.75 (0.02) 98.75 (0.02)
Ca2 3.5316 (0.0009) 27.00 (0.07) 133.72 (0.08) 98.49 (0.05) 98.49 (0.05) 122.29 (0.01) 122.29 (0.01) 61.80 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5898 (0.0023)
O3_$18 1.6175 (0.0015) 110.90 (0.07)
O3 1.6175 (0.0015) 110.90 (0.07) 110.29 (0.11)
O9 1.6358 (0.0019) 110.74 (0.11) 106.93 (0.07) 106.93 (0.07)
Ca1_$2 3.2555 (0.0005) 115.24 (0.03) 132.60 (0.06) 42.27 (0.05) 66.20 (0.03)
Ca1 3.2555 (0.0005) 115.24 (0.03) 42.27 (0.05) 132.60 (0.06) 66.20 (0.03) 119.37 (0.03)
Ca2 3.4038 (0.0006) 62.31 (0.03) 49.12 (0.05) 134.48 (0.06) 117.62 (0.03) 175.80 (0.02) 64.64 (0.01)
Ca2_$2 3.4038 (0.0006) 62.31 (0.03) 134.48 (0.06) 49.12 (0.05) 117.62 (0.03) 64.64 (0.01) 175.80 (0.02) 111.32 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6268 (0.0015)
O2_$18 1.6268 (0.0015) 106.71 (0.11)
O6 1.6384 (0.0020) 112.59 (0.06) 112.59 (0.06)
O5 1.6713 (0.0017) 111.76 (0.06) 111.76 (0.06) 101.54 (0.10)
Ca1_$3 3.4267 (0.0010) 126.40 (0.05) 126.40 (0.05) 56.07 (0.06) 45.47 (0.07)
Ca2 3.4336 (0.0010) 53.45 (0.05) 53.45 (0.05) 133.84 (0.07) 124.62 (0.08) 170.09 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8420 (0.0010)
O4_$17 1.8420 (0.0010) 180.00 (0.09)
O1_$17 1.9420 (0.0013) 93.65 (0.07) 86.35 (0.07)
O1 1.9420 (0.0013) 86.35 (0.07) 93.65 (0.07) 180.00 (0.07)
O5_$2 1.9526 (0.0011) 95.92 (0.05) 84.08 (0.05) 90.78 (0.07) 89.22 (0.07)
O5_$20 1.9526 (0.0011) 84.08 (0.05) 95.92 (0.05) 89.22 (0.07) 90.78 (0.07) 180.00 (0.08)
Al1_$12 2.8104 (0.0001) 40.28 (0.04) 139.72 (0.04) 89.03 (0.04) 90.97 (0.04) 136.03 (0.03) 43.97 (0.03)
Al1_$11 2.8104 (0.0001) 139.72 (0.04) 40.28 (0.04) 90.97 (0.04) 89.03 (0.04) 43.97 (0.03) 136.03 (0.03) 180.00
Fe3_$17 2.9781 (0.0004) 140.87 (0.06) 39.13 (0.06) 48.16 (0.04) 131.84 (0.04) 93.16 (0.04) 86.84 (0.04) 118.15 (0.00)
Al3_$17 2.9781 (0.0004) 140.87 (0.06) 39.13 (0.06) 48.16 (0.04) 131.84 (0.04) 93.16 (0.04) 86.84 (0.04) 118.15 (0.00)
Fe3 2.9781 (0.0004) 39.13 (0.06) 140.87 (0.06) 131.84 (0.04) 48.16 (0.04) 86.84 (0.04) 93.16 (0.04) 61.85 (0.00)
Al3 2.9781 (0.0004) 39.13 (0.06) 140.87 (0.06) 131.84 (0.04) 48.16 (0.04) 86.84 (0.04) 93.16 (0.04) 61.85 (0.00)
Al1 - O4 O4_$17 O1_$17 O1 O5_$2 O5_$20 Al1_$12
Al2 - Distance Angles
O3_$3 1.8519 (0.0012)
O3_$19 1.8519 (0.0012) 180.00 (0.07)
O10 1.8692 (0.0012) 91.78 (0.07) 88.22 (0.07)
O10_$22 1.8692 (0.0012) 88.22 (0.07) 91.78 (0.07) 180.00
O6_$21 1.9257 (0.0013) 90.23 (0.07) 89.77 (0.07) 84.11 (0.06) 95.89 (0.06)
O6_$2 1.9257 (0.0013) 89.77 (0.07) 90.23 (0.07) 95.89 (0.06) 84.11 (0.06) 180.00
Al2_$14 2.8104 (0.0001) 92.41 (0.05) 87.59 (0.05) 138.75 (0.04) 41.25 (0.04) 136.86 (0.04) 43.14 (0.04)
Al2_$15 2.8104 (0.0001) 87.59 (0.05) 92.41 (0.05) 41.25 (0.04) 138.75 (0.04) 43.14 (0.04) 136.86 (0.04) 180.00
Ca2_$1 3.5424 (0.0006) 46.79 (0.04) 133.21 (0.04) 136.93 (0.05) 43.07 (0.05) 84.83 (0.05) 95.17 (0.05) 66.63 (0.00)
Ca2_$6 3.5424 (0.0006) 133.21 (0.04) 46.79 (0.04) 43.07 (0.05) 136.93 (0.05) 95.17 (0.05) 84.83 (0.05) 113.37 (0.00)
Ca1_$1 3.5469 (0.0005) 36.29 (0.04) 143.71 (0.04) 94.76 (0.05) 85.24 (0.05) 126.52 (0.05) 53.48 (0.05) 66.66 (0.00)
Ca1_$6 3.5469 (0.0005) 143.71 (0.04) 36.29 (0.04) 85.24 (0.05) 94.76 (0.05) 53.48 (0.05) 126.52 (0.05) 113.34 (0.00)
Al2 - O3_$3 O3_$19 O10 O10_$22 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8599 (0.0021)
O4 1.9370 (0.0019) 178.06 (0.08)
O2_$18 1.9832 (0.0014) 87.93 (0.05) 93.33 (0.05)
O2 1.9832 (0.0014) 87.93 (0.05) 93.33 (0.05) 98.74 (0.08)
O1 2.2192 (0.0013) 101.78 (0.06) 76.77 (0.05) 167.48 (0.05) 89.58 (0.05)
O1_$18 2.2192 (0.0013) 101.78 (0.06) 76.77 (0.05) 89.58 (0.05) 167.48 (0.05) 80.78 (0.07)
Al1 2.9781 (0.0004) 141.89 (0.04) 36.88 (0.03) 130.17 (0.04) 85.92 (0.04) 40.69 (0.03) 81.56 (0.04)
Al1_$12 2.9781 (0.0004) 141.89 (0.04) 36.88 (0.03) 85.92 (0.04) 130.17 (0.04) 81.56 (0.04) 40.69 (0.03) 56.31 (0.01)
Ca2_$6 3.2804 (0.0007) 76.43 (0.06) 105.51 (0.06) 50.17 (0.04) 50.17 (0.04) 139.57 (0.03) 139.57 (0.03) 124.84 (0.02)
Ca1_$4 3.6418 (0.0007) 95.75 (0.06) 82.31 (0.05) 130.58 (0.04) 130.58 (0.04) 41.36 (0.03) 41.36 (0.03) 61.67 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8599 (0.0021)
O4 1.9370 (0.0019) 178.06 (0.08)
O2_$18 1.9832 (0.0014) 87.93 (0.05) 93.33 (0.05)
O2 1.9832 (0.0014) 87.93 (0.05) 93.33 (0.05) 98.74 (0.08)
O1 2.2192 (0.0013) 101.78 (0.06) 76.77 (0.05) 167.48 (0.05) 89.58 (0.05)
O1_$18 2.2192 (0.0013) 101.78 (0.06) 76.77 (0.05) 89.58 (0.05) 167.48 (0.05) 80.78 (0.07)
Al1 2.9781 (0.0004) 141.89 (0.04) 36.88 (0.03) 130.17 (0.04) 85.92 (0.04) 40.69 (0.03) 81.56 (0.04)
Al1_$12 2.9781 (0.0004) 141.89 (0.04) 36.88 (0.03) 85.92 (0.04) 130.17 (0.04) 81.56 (0.04) 40.69 (0.03) 56.31 (0.01)
Ca2_$6 3.2804 (0.0007) 76.43 (0.06) 105.51 (0.06) 50.17 (0.04) 50.17 (0.04) 139.57 (0.03) 139.57 (0.03) 124.84 (0.02)
Ca1_$4 3.6418 (0.0007) 95.75 (0.06) 82.31 (0.05) 130.58 (0.04) 130.58 (0.04) 41.36 (0.03) 41.36 (0.03) 61.67 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 135 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75761 0.75000 0.15177 0.50000 0.00879 0.00812 0.00608 0.00000 0.00447 0.00000 0.00721
0.00102 0.00007 0.00000 0.00006 0.00000 0.00027 0.00029 0.00022 0.00000 0.00020 0.00000 0.00011
Ca2 0.60628 0.75000 0.42499 0.50000 0.00875 0.01202 0.00533 0.00000 0.00267 0.00000 0.00882
0.00101 0.00008 0.00000 0.00006 0.00000 0.00027 0.00032 0.00022 0.00000 0.00020 0.00000 0.00012
Si1 0.33976 0.75000 0.04816 0.50000 0.00594 0.00640 0.00430 0.00000 0.00233 0.00000 0.00550
0.00137 0.00010 0.00000 0.00008 0.00000 0.00036 0.00042 0.00031 0.00000 0.00027 0.00000 0.00016
Si2 0.68379 0.25000 0.27518 0.50000 0.00766 0.00515 0.00456 0.00000 0.00272 0.00000 0.00575
0.00141 0.00010 0.00000 0.00008 0.00000 0.00037 0.00041 0.00030 0.00000 0.00027 0.00000 0.00016
Si3 0.18428 0.75000 0.31840 0.50000 0.00537 0.00729 0.00389 0.00000 0.00218 0.00000 0.00545
0.00136 0.00010 0.00000 0.00008 0.00000 0.00035 0.00042 0.00030 0.00000 0.00027 0.00000 0.00016
Al1 0.00000 0.00000 0.00000 0.50000 0.00518 0.00568 0.00399 -0.00009 0.00173 0.00031 0.00503
0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00044 0.00032 0.00030 0.00029 0.00033 0.00017
Al2 0.00000 0.00000 0.50000 0.50000 0.00678 0.00570 0.00487 0.00014 0.00263 -0.00006 0.00574
0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00043 0.00033 0.00031 0.00030 0.00033 0.00017
Al3 0.29327 0.25000 0.22390 0.15063 0.00502 0.00673 0.00356 0.00000 0.00147 0.00000 0.00523
0.00083 0.00006 0.00000 0.00005 0.00184 0.00024 0.00027 0.00020 0.00000 0.00017 0.00000 0.00014
Fe3 0.29327 0.25000 0.22390 0.34937 0.00502 0.00673 0.00356 0.00000 0.00147 0.00000 0.00523
0.00083 0.00006 0.00000 0.00005 0.00184 0.00024 0.00027 0.00020 0.00000 0.00017 0.00000 0.00014
O1 0.23427 -0.00513 0.04174 1.00000 0.00570 0.00788 0.00784 0.00045 0.00299 0.00080 0.00711
0.00268 0.00016 0.00026 0.00013 0.00000 0.00064 0.00070 0.00055 0.00052 0.00050 0.00058 0.00028
O2 0.30390 -0.01787 0.35510 1.00000 0.00880 0.00887 0.00772 -0.00146 0.00439 -0.00143 0.00816
0.00277 0.00017 0.00028 0.00013 0.00000 0.00067 0.00075 0.00055 0.00051 0.00051 0.00055 0.00028
O3 0.79450 0.01361 0.34020 1.00000 0.00655 0.00842 0.00870 -0.00044 0.00108 -0.00056 0.00866
0.00281 0.00017 0.00028 0.00013 0.00000 0.00063 0.00073 0.00054 0.00052 0.00050 0.00055 0.00028
O4 0.05239 0.25000 0.12955 0.50000 0.01019 0.00567 0.00435 0.00000 0.00298 0.00000 0.00678
0.00323 0.00025 0.00000 0.00018 0.00000 0.00099 0.00103 0.00077 0.00000 0.00074 0.00000 0.00039
O5 0.04105 0.75000 0.14482 0.50000 0.00586 0.00650 0.00581 0.00000 0.00215 0.00000 0.00618
0.00321 0.00024 0.00000 0.00018 0.00000 0.00091 0.00103 0.00075 0.00000 0.00070 0.00000 0.00038
O6 0.06696 0.75000 0.40622 0.50000 0.00751 0.00713 0.00735 0.00000 0.00479 0.00000 0.00677
0.00326 0.00024 0.00000 0.00018 0.00000 0.00096 0.00104 0.00079 0.00000 0.00072 0.00000 0.00039
O7 0.51501 0.75000 0.18082 0.50000 0.00931 0.01047 0.00630 0.00000 0.00349 0.00000 0.00864
0.00332 0.00025 0.00000 0.00019 0.00000 0.00098 0.00110 0.00080 0.00000 0.00075 0.00000 0.00041
O8 0.52411 0.25000 0.30805 0.50000 0.01209 0.00892 0.01144 0.00000 0.00704 0.00000 0.01012
0.00355 0.00026 0.00000 0.00020 0.00000 0.00105 0.00111 0.00086 0.00000 0.00080 0.00000 0.00042
O9 0.62855 0.25000 0.09885 0.50000 0.01333 0.01516 0.00660 0.00000 0.00525 0.00000 0.01135
0.00347 0.00026 0.00000 0.00019 0.00000 0.00111 0.00118 0.00079 0.00000 0.00079 0.00000 0.00045
O10 0.08209 0.25000 0.42829 0.50000 0.00833 0.00850 0.00484 0.00000 0.00361 0.00000 0.00695
0.00323 0.00024 0.00000 0.00018 0.00000 0.00097 0.00107 0.00075 0.00000 0.00071 0.00000 0.00039
H1 0.06990 0.25000 0.33313 0.50000 0.01290
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2979 (0.0021)
O3_$8 2.3248 (0.0015) 72.87 (0.05)
O3_$18 2.3248 (0.0015) 72.87 (0.05) 79.18 (0.07)
O1_$13 2.4533 (0.0014) 116.89 (0.05) 170.21 (0.05) 103.91 (0.05)
O1_$4 2.4533 (0.0014) 116.89 (0.05) 103.91 (0.05) 170.21 (0.05) 71.53 (0.07)
O5_$9 2.5505 (0.0021) 174.78 (0.06) 103.22 (0.05) 103.22 (0.05) 67.10 (0.05) 67.10 (0.05)
O6_$9 2.8512 (0.0019) 118.64 (0.06) 61.07 (0.04) 61.07 (0.04) 111.99 (0.05) 111.99 (0.05) 56.14 (0.05)
O9 2.9956 (0.0008) 73.40 (0.04) 130.78 (0.06) 57.15 (0.05) 56.56 (0.05) 123.06 (0.05) 107.60 (0.04) 107.99 (0.04)
O9_$8 2.9956 (0.0008) 73.40 (0.04) 57.15 (0.05) 130.78 (0.05) 123.06 (0.05) 56.56 (0.05) 107.60 (0.04) 107.99 (0.04)
Si2_$8 3.2543 (0.0005) 66.19 (0.02) 27.81 (0.04) 102.49 (0.04) 152.99 (0.04) 83.19 (0.03) 112.00 (0.02) 85.89 (0.03)
Si2 3.2543 (0.0005) 66.19 (0.02) 102.49 (0.04) 27.81 (0.04) 83.19 (0.03) 152.99 (0.04) 112.00 (0.02) 85.89 (0.03)
Si1_$4 3.3528 (0.0005) 93.64 (0.03) 159.82 (0.04) 82.55 (0.04) 27.93 (0.04) 95.52 (0.04) 89.20 (0.03) 116.43 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2469 (0.0018)
O2_$6 2.5172 (0.0014) 143.22 (0.03)
O2_$16 2.5172 (0.0014) 143.22 (0.03) 73.47 (0.07)
O10_$6 2.5211 (0.0020) 115.85 (0.07) 68.08 (0.05) 68.08 (0.05)
O3_$8 2.6384 (0.0016) 67.84 (0.05) 86.94 (0.05) 128.19 (0.05) 60.11 (0.04)
O3_$18 2.6384 (0.0016) 67.84 (0.05) 128.19 (0.05) 86.94 (0.05) 60.11 (0.04) 68.33 (0.07)
O2_$18 2.7927 (0.0016) 82.32 (0.06) 114.19 (0.03) 81.43 (0.05) 147.65 (0.04) 148.83 (0.04) 109.33 (0.05)
O2_$8 2.7927 (0.0016) 82.32 (0.06) 81.43 (0.04) 114.19 (0.03) 147.65 (0.04) 109.33 (0.05) 148.83 (0.04) 55.70 (0.06)
O8 3.0151 (0.0007) 69.85 (0.03) 146.75 (0.05) 73.83 (0.05) 104.57 (0.04) 118.45 (0.05) 55.23 (0.05) 54.55 (0.05)
O8_$8 3.0151 (0.0007) 69.85 (0.03) 73.83 (0.05) 146.75 (0.05) 104.57 (0.04) 55.23 (0.05) 118.45 (0.05) 106.91 (0.05)
Fe3_$6 3.2725 (0.0007) 175.23 (0.06) 37.25 (0.03) 37.25 (0.03) 68.92 (0.04) 115.92 (0.03) 115.92 (0.03) 93.47 (0.03)
Al3_$6 3.2725 (0.0007) 175.23 (0.06) 37.25 (0.03) 37.25 (0.03) 68.92 (0.04) 115.92 (0.03) 115.92 (0.03) 93.47 (0.03)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5615 (0.0020)
O9_$4 1.6287 (0.0021) 106.64 (0.11)
O1_$18 1.6509 (0.0015) 112.00 (0.06) 106.35 (0.06)
O1_$8 1.6509 (0.0015) 112.00 (0.06) 106.35 (0.06) 112.95 (0.11)
Ca1_$4 3.3528 (0.0005) 115.06 (0.03) 63.22 (0.03) 44.11 (0.05) 132.80 (0.06)
Ca1_$5 3.3528 (0.0005) 115.06 (0.03) 63.22 (0.03) 132.80 (0.06) 44.11 (0.05) 113.89 (0.03)
Ca1 3.4001 (0.0011) 34.81 (0.08) 71.83 (0.08) 122.63 (0.05) 122.63 (0.05) 98.73 (0.02) 98.73 (0.02)
Ca2 3.5244 (0.0009) 26.96 (0.08) 133.60 (0.08) 98.62 (0.05) 98.62 (0.05) 122.23 (0.01) 122.23 (0.01) 61.77 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5906 (0.0024)
O3_$18 1.6162 (0.0016) 110.93 (0.07)
O3 1.6162 (0.0016) 110.93 (0.07) 110.58 (0.11)
O9 1.6358 (0.0019) 110.51 (0.11) 106.87 (0.07) 106.87 (0.07)
Ca1_$2 3.2543 (0.0005) 115.15 (0.03) 132.72 (0.07) 42.16 (0.05) 66.22 (0.03)
Ca1 3.2543 (0.0005) 115.15 (0.03) 42.16 (0.05) 132.72 (0.07) 66.22 (0.03) 119.43 (0.03)
Ca2 3.4009 (0.0006) 62.44 (0.03) 48.97 (0.06) 134.59 (0.06) 117.58 (0.03) 175.84 (0.03) 64.55 (0.01)
Ca2_$2 3.4009 (0.0006) 62.44 (0.03) 134.59 (0.06) 48.97 (0.06) 117.58 (0.03) 64.55 (0.01) 175.84 (0.03) 111.44 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6225 (0.0016)
O2_$18 1.6225 (0.0016) 107.05 (0.11)
O6 1.6346 (0.0021) 112.56 (0.06) 112.56 (0.06)
O5 1.6709 (0.0018) 111.74 (0.06) 111.74 (0.06) 101.27 (0.10)
Ca1_$3 3.4281 (0.0011) 126.24 (0.06) 126.24 (0.06) 55.83 (0.07) 45.44 (0.07)
Ca2 3.4307 (0.0011) 53.62 (0.06) 53.62 (0.06) 134.06 (0.07) 124.67 (0.08) 170.11 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8405 (0.0011)
O4_$17 1.8405 (0.0011) 180.00 (0.09)
O1_$17 1.9398 (0.0013) 93.69 (0.08) 86.31 (0.08)
O1 1.9398 (0.0013) 86.31 (0.08) 93.69 (0.08) 180.00 (0.11)
O5_$20 1.9489 (0.0012) 83.93 (0.05) 96.07 (0.05) 89.30 (0.07) 90.70 (0.07)
O5_$2 1.9489 (0.0012) 96.07 (0.05) 83.93 (0.05) 90.70 (0.07) 89.30 (0.07) 180.00 (0.08)
Al1_$12 2.8102 (0.0002) 40.23 (0.04) 139.77 (0.04) 89.15 (0.04) 90.85 (0.04) 43.87 (0.04) 136.13 (0.04)
Al1_$11 2.8102 (0.0002) 139.77 (0.04) 40.23 (0.04) 90.85 (0.04) 89.15 (0.04) 136.13 (0.04) 43.87 (0.04) 180.00
Fe3 2.9743 (0.0005) 39.17 (0.06) 140.83 (0.06) 131.90 (0.04) 48.10 (0.04) 93.05 (0.05) 86.95 (0.05) 61.81 (0.01)
Al3 2.9743 (0.0005) 39.17 (0.06) 140.83 (0.06) 131.90 (0.04) 48.10 (0.04) 93.05 (0.05) 86.95 (0.05) 61.81 (0.01)
Al3_$17 2.9743 (0.0005) 140.83 (0.06) 39.17 (0.06) 48.10 (0.04) 131.90 (0.04) 86.95 (0.05) 93.05 (0.05) 118.19 (0.01)
Fe3_$17 2.9743 (0.0005) 140.83 (0.06) 39.17 (0.06) 48.10 (0.04) 131.90 (0.04) 86.95 (0.05) 93.05 (0.05) 118.19 (0.01)
Al1 - O4 O4_$17 O1_$17 O1 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$19 1.8516 (0.0013)
O3_$3 1.8516 (0.0013) 180.00
O10_$22 1.8675 (0.0013) 91.89 (0.07) 88.11 (0.07)
O10 1.8675 (0.0013) 88.11 (0.07) 91.89 (0.07) 180.00
O6_$21 1.9271 (0.0013) 89.83 (0.07) 90.17 (0.07) 95.89 (0.06) 84.11 (0.06)
O6_$2 1.9271 (0.0013) 90.17 (0.07) 89.83 (0.07) 84.11 (0.06) 95.89 (0.06) 180.00
Al2_$14 2.8102 (0.0002) 87.63 (0.05) 92.37 (0.05) 41.20 (0.05) 138.80 (0.05) 136.81 (0.04) 43.19 (0.04)
Al2_$15 2.8102 (0.0002) 92.37 (0.05) 87.63 (0.05) 138.80 (0.05) 41.20 (0.05) 43.19 (0.04) 136.81 (0.04) 180.00
Ca2_$6 3.5390 (0.0006) 46.68 (0.05) 133.32 (0.05) 136.93 (0.06) 43.07 (0.05) 95.19 (0.05) 84.81 (0.05) 113.39 (0.00)
Ca2_$1 3.5390 (0.0006) 133.32 (0.05) 46.68 (0.05) 43.07 (0.06) 136.93 (0.06) 84.81 (0.05) 95.19 (0.05) 66.61 (0.00)
Ca1_$6 3.5406 (0.0006) 36.35 (0.05) 143.65 (0.05) 94.83 (0.05) 85.17 (0.05) 53.48 (0.05) 126.52 (0.05) 113.38 (0.00)
Ca1_$1 3.5406 (0.0006) 143.65 (0.05) 36.35 (0.05) 85.17 (0.05) 94.83 (0.05) 126.52 (0.05) 53.48 (0.05) 66.62 (0.00)
Al2 - O3_$19 O3_$3 O10_$22 O10 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8545 (0.0022)
O4 1.9354 (0.0021) 178.04 (0.08)
O2_$18 1.9828 (0.0015) 88.07 (0.06) 93.20 (0.06)
O2 1.9828 (0.0015) 88.08 (0.06) 93.20 (0.06) 98.80 (0.08)
O1 2.2142 (0.0014) 101.73 (0.06) 76.80 (0.05) 167.37 (0.05) 89.56 (0.05)
O1_$18 2.2142 (0.0014) 101.73 (0.06) 76.80 (0.05) 89.56 (0.05) 167.37 (0.05) 80.72 (0.07)
Al1 2.9743 (0.0005) 141.85 (0.04) 36.92 (0.03) 130.08 (0.04) 85.78 (0.04) 40.70 (0.04) 81.59 (0.04)
Al1_$12 2.9743 (0.0005) 141.85 (0.04) 36.92 (0.03) 85.78 (0.04) 130.08 (0.04) 81.59 (0.04) 40.70 (0.04) 56.38 (0.01)
Ca2_$6 3.2725 (0.0007) 76.56 (0.06) 105.40 (0.06) 50.21 (0.04) 50.21 (0.04) 139.60 (0.04) 139.60 (0.04) 124.75 (0.02)
Ca1_$4 3.6319 (0.0007) 95.63 (0.06) 82.41 (0.05) 130.55 (0.04) 130.55 (0.04) 41.35 (0.04) 41.35 (0.04) 61.75 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8545 (0.0022)
O4 1.9354 (0.0021) 178.04 (0.08)
O2_$18 1.9828 (0.0015) 88.07 (0.06) 93.20 (0.06)
O2 1.9828 (0.0015) 88.08 (0.06) 93.20 (0.06) 98.80 (0.08)
O1 2.2142 (0.0014) 101.73 (0.06) 76.80 (0.05) 167.37 (0.05) 89.56 (0.05)
O1_$18 2.2142 (0.0014) 101.73 (0.06) 76.80 (0.05) 89.56 (0.05) 167.37 (0.05) 80.72 (0.07)
Al1 2.9743 (0.0005) 141.85 (0.04) 36.92 (0.03) 130.08 (0.04) 85.78 (0.04) 40.70 (0.04) 81.59 (0.04)
Al1_$12 2.9743 (0.0005) 141.85 (0.04) 36.92 (0.03) 85.78 (0.04) 130.08 (0.04) 81.59 (0.04) 40.70 (0.04) 56.38 (0.01)
Ca2_$6 3.2725 (0.0007) 76.56 (0.06) 105.40 (0.06) 50.21 (0.04) 50.21 (0.04) 139.60 (0.04) 139.60 (0.04) 124.75 (0.02)
Ca1_$4 3.6319 (0.0007) 95.63 (0.06) 82.41 (0.05) 130.55 (0.04) 130.55 (0.04) 41.35 (0.04) 41.35 (0.04) 61.75 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 110 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75753 0.75000 0.15179 0.50000 0.00802 0.00738 0.00555 0.00000 0.00361 0.00000 0.00674
0.00100 0.00007 0.00000 0.00005 0.00000 0.00027 0.00028 0.00022 0.00000 0.00020 0.00000 0.00011
Ca2 0.60636 0.75000 0.42512 0.50000 0.00833 0.01078 0.00452 0.00000 0.00219 0.00000 0.00807
0.00100 0.00008 0.00000 0.00006 0.00000 0.00027 0.00030 0.00021 0.00000 0.00020 0.00000 0.00012
Si1 0.33978 0.75000 0.04823 0.50000 0.00625 0.00552 0.00411 0.00000 0.00240 0.00000 0.00523
0.00137 0.00010 0.00000 0.00008 0.00000 0.00036 0.00041 0.00030 0.00000 0.00027 0.00000 0.00016
Si2 0.68375 0.25000 0.27513 0.50000 0.00696 0.00502 0.00436 0.00000 0.00260 0.00000 0.00538
0.00140 0.00010 0.00000 0.00008 0.00000 0.00037 0.00039 0.00029 0.00000 0.00027 0.00000 0.00015
Si3 0.18401 0.75000 0.31834 0.50000 0.00478 0.00685 0.00431 0.00000 0.00267 0.00000 0.00506
0.00135 0.00010 0.00000 0.00008 0.00000 0.00036 0.00041 0.00030 0.00000 0.00027 0.00000 0.00016
Al1 0.00000 0.00000 0.00000 0.50000 0.00446 0.00411 0.00383 0.00045 0.00132 0.00014 0.00429
0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00042 0.00031 0.00029 0.00029 0.00032 0.00016
Al2 0.00000 0.00000 0.50000 0.50000 0.00591 0.00580 0.00537 0.00002 0.00263 -0.00057 0.00562
0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00043 0.00033 0.00031 0.00030 0.00033 0.00017
Al3 0.29322 0.25000 0.22380 0.14996 0.00477 0.00591 0.00350 0.00000 0.00130 0.00000 0.00489
0.00082 0.00006 0.00000 0.00005 0.00185 0.00024 0.00026 0.00020 0.00000 0.00017 0.00000 0.00014
Fe3 0.29322 0.25000 0.22380 0.35004 0.00477 0.00591 0.00350 0.00000 0.00130 0.00000 0.00489
0.00082 0.00006 0.00000 0.00005 0.00185 0.00024 0.00026 0.00020 0.00000 0.00017 0.00000 0.00014
O1 0.23380 -0.00531 0.04158 1.00000 0.00607 0.00585 0.00813 0.00053 0.00270 -0.00023 0.00680
0.00266 0.00016 0.00026 0.00012 0.00000 0.00065 0.00067 0.00055 0.00051 0.00050 0.00057 0.00027
O2 0.30347 -0.01770 0.35515 1.00000 0.00783 0.00805 0.00693 -0.00018 0.00288 -0.00031 0.00770
0.00271 0.00017 0.00027 0.00013 0.00000 0.00068 0.00073 0.00054 0.00050 0.00051 0.00054 0.00028
O3 0.79456 0.01357 0.34011 1.00000 0.00605 0.00773 0.00711 -0.00083 0.00024 -0.00082 0.00787
0.00274 0.00017 0.00027 0.00013 0.00000 0.00063 0.00071 0.00052 0.00050 0.00049 0.00054 0.00027
O4 0.05229 0.25000 0.13007 0.50000 0.00722 0.00785 0.00460 0.00000 0.00261 0.00000 0.00653
0.00318 0.00024 0.00000 0.00018 0.00000 0.00095 0.00105 0.00076 0.00000 0.00072 0.00000 0.00039
O5 0.04051 0.75000 0.14495 0.50000 0.00613 0.00539 0.00634 0.00000 0.00264 0.00000 0.00596
0.00321 0.00024 0.00000 0.00018 0.00000 0.00092 0.00101 0.00075 0.00000 0.00070 0.00000 0.00038
O6 0.06662 0.75000 0.40655 0.50000 0.00799 0.00644 0.00562 0.00000 0.00333 0.00000 0.00654
0.00320 0.00024 0.00000 0.00018 0.00000 0.00097 0.00100 0.00076 0.00000 0.00070 0.00000 0.00039
O7 0.51574 0.75000 0.18131 0.50000 0.00620 0.00898 0.00506 0.00000 0.00181 0.00000 0.00696
0.00319 0.00024 0.00000 0.00018 0.00000 0.00093 0.00105 0.00076 0.00000 0.00070 0.00000 0.00039
O8 0.52421 0.25000 0.30812 0.50000 0.01240 0.01021 0.01202 0.00000 0.00849 0.00000 0.01040
0.00359 0.00026 0.00000 0.00020 0.00000 0.00106 0.00111 0.00086 0.00000 0.00081 0.00000 0.00042
O9 0.62880 0.25000 0.09935 0.50000 0.01115 0.01307 0.00587 0.00000 0.00496 0.00000 0.00957
0.00338 0.00025 0.00000 0.00018 0.00000 0.00107 0.00112 0.00077 0.00000 0.00076 0.00000 0.00042
O10 0.08202 0.25000 0.42829 0.50000 0.00837 0.00715 0.00454 0.00000 0.00290 0.00000 0.00664
0.00320 0.00024 0.00000 0.00018 0.00000 0.00098 0.00102 0.00074 0.00000 0.00070 0.00000 0.00039
H1 0.07137 0.25000 0.33227 0.50000 0.01168
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2933 (0.0021)
O3_$8 2.3235 (0.0014) 72.81 (0.05)
O3_$18 2.3235 (0.0014) 72.81 (0.05) 79.22 (0.07)
O1_$13 2.4547 (0.0014) 117.07 (0.05) 170.08 (0.05) 103.87 (0.05)
O1_$4 2.4547 (0.0014) 117.07 (0.05) 103.87 (0.05) 170.08 (0.05) 71.55 (0.07)
O5_$9 2.5459 (0.0021) 174.65 (0.06) 103.17 (0.05) 103.17 (0.05) 67.02 (0.04) 67.02 (0.04)
O6_$9 2.8514 (0.0019) 118.43 (0.06) 60.99 (0.04) 60.99 (0.04) 111.96 (0.05) 111.96 (0.05) 56.22 (0.05)
O9 2.9947 (0.0007) 73.43 (0.04) 130.75 (0.05) 57.06 (0.05) 56.65 (0.05) 123.18 (0.05) 107.59 (0.04) 107.90 (0.03)
O9_$8 2.9947 (0.0007) 73.43 (0.04) 57.06 (0.05) 130.75 (0.05) 123.18 (0.05) 56.65 (0.05) 107.59 (0.04) 107.90 (0.04)
Si2_$8 3.2538 (0.0005) 66.16 (0.02) 27.83 (0.04) 102.53 (0.04) 153.02 (0.04) 83.19 (0.03) 111.98 (0.02) 85.84 (0.03)
Si2 3.2538 (0.0005) 66.16 (0.02) 102.53 (0.04) 27.83 (0.04) 83.19 (0.03) 153.02 (0.04) 111.98 (0.02) 85.84 (0.03)
Si1_$4 3.3533 (0.0005) 93.72 (0.03) 159.87 (0.04) 82.55 (0.04) 27.96 (0.04) 95.54 (0.04) 89.20 (0.03) 116.46 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2442 (0.0018)
O2_$6 2.5152 (0.0014) 143.21 (0.03)
O2_$16 2.5152 (0.0014) 143.20 (0.03) 73.48 (0.07)
O10_$6 2.5209 (0.0020) 115.70 (0.07) 68.02 (0.05) 68.02 (0.05)
O3_$8 2.6395 (0.0016) 67.71 (0.05) 86.91 (0.05) 128.14 (0.05) 60.11 (0.04)
O3_$18 2.6395 (0.0016) 67.71 (0.05) 128.14 (0.05) 86.91 (0.04) 60.11 (0.04) 68.28 (0.07)
O2_$18 2.7969 (0.0015) 82.43 (0.05) 114.26 (0.03) 81.51 (0.04) 147.68 (0.04) 148.79 (0.04) 109.35 (0.05)
O2_$8 2.7969 (0.0015) 82.43 (0.05) 81.51 (0.04) 114.26 (0.03) 147.68 (0.04) 109.35 (0.05) 148.79 (0.04) 55.65 (0.06)
O8 3.0153 (0.0007) 69.86 (0.03) 146.79 (0.05) 73.84 (0.05) 104.56 (0.04) 118.40 (0.05) 55.22 (0.05) 54.59 (0.05)
O8_$8 3.0153 (0.0007) 69.86 (0.03) 73.84 (0.05) 146.79 (0.05) 104.56 (0.04) 55.22 (0.05) 118.40 (0.05) 106.90 (0.05)
Fe3_$6 3.2723 (0.0007) 175.35 (0.06) 37.28 (0.03) 37.28 (0.03) 68.95 (0.04) 115.96 (0.03) 115.96 (0.03) 93.46 (0.03)
Al3_$6 3.2723 (0.0007) 175.35 (0.06) 37.28 (0.03) 37.28 (0.03) 68.95 (0.04) 115.96 (0.03) 115.96 (0.03) 93.46 (0.03)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5673 (0.0019)
O9_$4 1.6331 (0.0020) 106.70 (0.11)
O1_$18 1.6520 (0.0015) 112.14 (0.06) 106.30 (0.06)
O1_$8 1.6520 (0.0015) 112.14 (0.06) 106.30 (0.06) 112.70 (0.11)
Ca1_$4 3.3533 (0.0005) 115.05 (0.03) 63.17 (0.03) 44.16 (0.05) 132.68 (0.06)
Ca1_$5 3.3533 (0.0005) 115.05 (0.03) 63.17 (0.03) 132.68 (0.06) 44.16 (0.05) 113.87 (0.02)
Ca1 3.3993 (0.0011) 34.77 (0.07) 71.93 (0.07) 122.77 (0.05) 122.77 (0.05) 98.71 (0.02) 98.71 (0.02)
Ca2 3.5250 (0.0009) 27.00 (0.07) 133.70 (0.08) 98.71 (0.05) 98.71 (0.05) 122.24 (0.01) 122.24 (0.01) 61.77 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5901 (0.0024)
O3_$18 1.6167 (0.0015) 110.94 (0.07)
O3 1.6167 (0.0015) 110.94 (0.07) 110.56 (0.11)
O9 1.6309 (0.0019) 110.59 (0.11) 106.83 (0.07) 106.83 (0.07)
Ca1_$2 3.2538 (0.0005) 115.15 (0.03) 132.70 (0.07) 42.13 (0.05) 66.22 (0.03)
Ca1 3.2538 (0.0005) 115.15 (0.03) 42.13 (0.05) 132.70 (0.07) 66.22 (0.03) 119.46 (0.03)
Ca2 3.4014 (0.0006) 62.43 (0.03) 48.99 (0.05) 134.58 (0.06) 117.62 (0.03) 175.80 (0.02) 64.55 (0.01)
Ca2_$2 3.4014 (0.0006) 62.43 (0.03) 134.58 (0.06) 48.99 (0.05) 117.62 (0.03) 64.55 (0.01) 175.80 (0.02) 111.41 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6224 (0.0016)
O2_$18 1.6224 (0.0015) 107.17 (0.11)
O6 1.6384 (0.0021) 112.45 (0.06) 112.45 (0.06)
O5 1.6703 (0.0018) 111.81 (0.06) 111.81 (0.06) 101.22 (0.10)
Ca1_$3 3.4265 (0.0010) 126.19 (0.05) 126.19 (0.05) 55.90 (0.07) 45.32 (0.07)
Ca2 3.4334 (0.0011) 53.68 (0.06) 53.68 (0.06) 133.97 (0.07) 124.82 (0.08) 170.13 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8438 (0.0011)
O4_$17 1.8438 (0.0011) 180.00 (0.14)
O1_$17 1.9360 (0.0014) 93.58 (0.07) 86.42 (0.07)
O1 1.9360 (0.0014) 86.42 (0.07) 93.58 (0.07) 180.00 (0.11)
O5_$2 1.9504 (0.0012) 95.91 (0.05) 84.09 (0.05) 90.56 (0.07) 89.44 (0.07)
O5_$20 1.9504 (0.0012) 84.09 (0.05) 95.91 (0.05) 89.44 (0.07) 90.56 (0.07) 180.00 (0.08)
Al1_$12 2.8102 (0.0002) 40.35 (0.04) 139.65 (0.04) 89.12 (0.04) 90.88 (0.04) 136.09 (0.04) 43.91 (0.04)
Al1_$11 2.8102 (0.0002) 139.65 (0.04) 40.35 (0.04) 90.88 (0.04) 89.12 (0.04) 43.91 (0.04) 136.09 (0.04) 180.00
Fe3_$17 2.9737 (0.0005) 140.78 (0.06) 39.22 (0.06) 48.13 (0.04) 131.87 (0.04) 92.97 (0.05) 87.03 (0.05) 118.20 (0.01)
Al3_$17 2.9737 (0.0005) 140.78 (0.06) 39.22 (0.06) 48.13 (0.04) 131.87 (0.04) 92.97 (0.05) 87.03 (0.05) 118.20 (0.01)
Fe3 2.9737 (0.0005) 39.22 (0.06) 140.78 (0.06) 131.87 (0.04) 48.13 (0.04) 87.03 (0.05) 92.97 (0.05) 61.80 (0.01)
Al3 2.9737 (0.0005) 39.22 (0.06) 140.78 (0.06) 131.87 (0.04) 48.13 (0.04) 87.03 (0.05) 92.97 (0.05) 61.80 (0.01)
Al1 - O4 O4_$17 O1_$17 O1 O5_$2 O5_$20 Al1_$12
Al2 - Distance Angles
O3_$19 1.8517 (0.0013)
O3_$3 1.8517 (0.0013) 180.00
O10_$22 1.8671 (0.0013) 91.86 (0.07) 88.14 (0.07)
O10 1.8671 (0.0013) 88.14 (0.07) 91.86 (0.07) 180.00
O6_$21 1.9234 (0.0013) 89.79 (0.07) 90.21 (0.07) 96.02 (0.06) 83.98 (0.06)
O6_$2 1.9234 (0.0013) 90.21 (0.07) 89.79 (0.07) 83.98 (0.06) 96.02 (0.06) 180.00
Al2_$14 2.8102 (0.0002) 87.64 (0.05) 92.36 (0.05) 41.19 (0.04) 138.81 (0.04) 136.93 (0.04) 43.07 (0.04)
Al2_$15 2.8102 (0.0002) 92.36 (0.05) 87.64 (0.05) 138.81 (0.04) 41.19 (0.04) 43.07 (0.04) 136.93 (0.04) 180.00
Ca2_$6 3.5386 (0.0006) 46.72 (0.05) 133.28 (0.05) 136.93 (0.05) 43.07 (0.05) 95.11 (0.05) 84.89 (0.05) 113.39 (0.00)
Ca2_$1 3.5386 (0.0006) 133.28 (0.05) 46.72 (0.05) 43.07 (0.05) 136.93 (0.05) 84.89 (0.05) 95.11 (0.05) 66.61 (0.00)
Ca1_$6 3.5406 (0.0006) 36.31 (0.05) 143.69 (0.05) 94.83 (0.05) 85.17 (0.05) 53.48 (0.05) 126.52 (0.05) 113.38 (0.00)
Ca1_$1 3.5406 (0.0006) 143.69 (0.05) 36.31 (0.05) 85.17 (0.05) 94.83 (0.05) 126.52 (0.05) 53.48 (0.05) 66.62 (0.00)
Al2 - O3_$19 O3_$3 O10_$22 O10 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8557 (0.0022)
O4 1.9357 (0.0020) 178.27 (0.08)
O2_$18 1.9839 (0.0014) 88.14 (0.06) 92.98 (0.05)
O2 1.9839 (0.0014) 88.14 (0.06) 92.98 (0.05) 98.65 (0.08)
O1 2.2148 (0.0013) 101.85 (0.06) 76.86 (0.05) 167.30 (0.05) 89.59 (0.05)
O1_$18 2.2148 (0.0013) 101.85 (0.06) 76.86 (0.05) 89.59 (0.05) 167.30 (0.05) 80.77 (0.07)
Al1 2.9737 (0.0005) 141.87 (0.04) 37.03 (0.03) 129.98 (0.04) 85.75 (0.04) 40.61 (0.04) 81.55 (0.04)
Al1_$12 2.9737 (0.0005) 141.87 (0.04) 37.03 (0.03) 85.75 (0.04) 129.98 (0.04) 81.55 (0.04) 40.61 (0.04) 56.39 (0.01)
Ca2_$6 3.2723 (0.0007) 76.53 (0.06) 105.20 (0.06) 50.16 (0.04) 50.16 (0.04) 139.57 (0.04) 139.57 (0.04) 124.73 (0.02)
Ca1_$4 3.6314 (0.0007) 95.65 (0.06) 82.62 (0.05) 130.62 (0.04) 130.62 (0.04) 41.39 (0.04) 41.39 (0.04) 61.78 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8557 (0.0022)
O4 1.9357 (0.0020) 178.27 (0.08)
O2_$18 1.9839 (0.0014) 88.14 (0.06) 92.98 (0.05)
O2 1.9839 (0.0014) 88.14 (0.06) 92.98 (0.05) 98.65 (0.08)
O1 2.2148 (0.0013) 101.85 (0.06) 76.86 (0.05) 167.30 (0.05) 89.59 (0.05)
O1_$18 2.2148 (0.0013) 101.85 (0.06) 76.86 (0.05) 89.59 (0.05) 167.30 (0.05) 80.77 (0.07)
Al1 2.9737 (0.0005) 141.87 (0.04) 37.03 (0.03) 129.98 (0.04) 85.75 (0.04) 40.61 (0.04) 81.55 (0.04)
Al1_$12 2.9737 (0.0005) 141.87 (0.04) 37.03 (0.03) 85.75 (0.04) 129.98 (0.04) 81.55 (0.04) 40.61 (0.04) 56.39 (0.01)
Ca2_$6 3.2723 (0.0007) 76.53 (0.06) 105.20 (0.06) 50.16 (0.04) 50.16 (0.04) 139.57 (0.04) 139.57 (0.04) 124.73 (0.02)
Ca1_$4 3.6314 (0.0007) 95.65 (0.06) 82.62 (0.05) 130.62 (0.04) 130.62 (0.04) 41.39 (0.04) 41.39 (0.04) 61.78 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
DECREASING TEMPERATURE
Epidote 270 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75773 0.75000 0.15194 0.50000 0.01348 0.01136 0.00870 0.00000 0.00712 0.00000 0.01035
0.00114 0.00008 0.00000 0.00006 0.00000 0.00031 0.00031 0.00026 0.00000 0.00023 0.00000 0.00013
Ca2 0.60539 0.75000 0.42426 0.50000 0.01224 0.01855 0.00764 0.00000 0.00391 0.00000 0.01293
0.00113 0.00008 0.00000 0.00006 0.00000 0.00031 0.00036 0.00026 0.00000 0.00022 0.00000 0.00014
Si1 0.33941 0.75000 0.04766 0.50000 0.00713 0.00649 0.00635 0.00000 0.00307 0.00000 0.00659
0.00146 0.00010 0.00000 0.00008 0.00000 0.00038 0.00041 0.00034 0.00000 0.00029 0.00000 0.00016
Si2 0.68383 0.25000 0.27478 0.50000 0.00820 0.00686 0.00672 0.00000 0.00377 0.00000 0.00706
0.00149 0.00010 0.00000 0.00009 0.00000 0.00039 0.00041 0.00034 0.00000 0.00029 0.00000 0.00016
Si3 0.18400 0.75000 0.31844 0.50000 0.00636 0.00811 0.00625 0.00000 0.00331 0.00000 0.00669
0.00144 0.00010 0.00000 0.00008 0.00000 0.00038 0.00042 0.00035 0.00000 0.00030 0.00000 0.00016
Al1 0.00000 0.00000 0.00000 0.50000 0.00648 0.00667 0.00582 0.00015 0.00244 -0.00010 0.00639
0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00043 0.00037 0.00031 0.00031 0.00034 0.00017
Al2 0.00000 0.00000 0.50000 0.50000 0.00759 0.00569 0.00669 -0.00012 0.00279 -0.00016 0.00675
0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00042 0.00037 0.00032 0.00032 0.00034 0.00017
Al3 0.29343 0.25000 0.22416 0.14772 0.00665 0.00810 0.00584 0.00000 0.00242 0.00000 0.00695
0.00088 0.00006 0.00000 0.00005 0.00193 0.00027 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
Fe3 0.29343 0.25000 0.22416 0.35228 0.00665 0.00810 0.00584 0.00000 0.00242 0.00000 0.00695
0.00088 0.00006 0.00000 0.00005 0.00193 0.00027 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
O1 0.23391 -0.00543 0.04149 1.00000 0.00777 0.00722 0.01089 0.00014 0.00473 0.00058 0.00837
0.00279 0.00016 0.00026 0.00014 0.00000 0.00069 0.00068 0.00064 0.00053 0.00054 0.00059 0.00028
O2 0.30362 -0.01788 0.35505 1.00000 0.01111 0.01030 0.00836 -0.00051 0.00454 -0.00048 0.00980
0.00285 0.00017 0.00027 0.00014 0.00000 0.00072 0.00074 0.00061 0.00053 0.00055 0.00058 0.00029
O3 0.79456 0.01363 0.33995 1.00000 0.00916 0.00825 0.01164 -0.00021 0.00112 0.00117 0.01085
0.00294 0.00017 0.00027 0.00015 0.00000 0.00069 0.00073 0.00064 0.00054 0.00054 0.00058 0.00029
O4 0.05294 0.25000 0.12952 0.50000 0.00850 0.00611 0.00623 0.00000 0.00284 0.00000 0.00706
0.00333 0.00024 0.00000 0.00019 0.00000 0.00099 0.00100 0.00087 0.00000 0.00077 0.00000 0.00040
O5 0.04173 0.75000 0.14529 0.50000 0.00853 0.00644 0.00686 0.00000 0.00319 0.00000 0.00732
0.00341 0.00024 0.00000 0.00020 0.00000 0.00099 0.00101 0.00084 0.00000 0.00076 0.00000 0.00039
O6 0.06764 0.75000 0.40701 0.50000 0.00949 0.00821 0.00673 0.00000 0.00429 0.00000 0.00786
0.00342 0.00024 0.00000 0.00020 0.00000 0.00103 0.00101 0.00086 0.00000 0.00076 0.00000 0.00040
O7 0.51477 0.75000 0.18032 0.50000 0.00923 0.01324 0.00932 0.00000 0.00378 0.00000 0.01066
0.00356 0.00025 0.00000 0.00021 0.00000 0.00103 0.00111 0.00093 0.00000 0.00080 0.00000 0.00042
O8 0.52445 0.25000 0.30787 0.50000 0.01203 0.01569 0.01399 0.00000 0.00844 0.00000 0.01290
0.00382 0.00026 0.00000 0.00022 0.00000 0.00111 0.00118 0.00100 0.00000 0.00086 0.00000 0.00045
O9 0.62885 0.25000 0.09889 0.50000 0.01734 0.02088 0.00882 0.00000 0.00788 0.00000 0.01488
0.00376 0.00027 0.00000 0.00021 0.00000 0.00122 0.00126 0.00094 0.00000 0.00089 0.00000 0.00048
O10 0.08226 0.25000 0.42870 0.50000 0.00979 0.00725 0.00697 0.00000 0.00509 0.00000 0.00748
0.00344 0.00024 0.00000 0.00020 0.00000 0.00103 0.00101 0.00086 0.00000 0.00076 0.00000 0.00040
H1 0.07599 0.25000 0.33507 0.50000 0.03741
0.00000 0.00000 0.00000 0.00000 0.00000 0.01200
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2994 (0.0022)
O3_$8 2.3273 (0.0015) 72.92 (0.05)
O3_$18 2.3273 (0.0015) 72.92 (0.05) 79.15 (0.08)
O1_$13 2.4606 (0.0014) 116.86 (0.05) 170.18 (0.05) 103.97 (0.05)
O1_$4 2.4606 (0.0014) 116.86 (0.05) 103.97 (0.05) 170.18 (0.05) 71.44 (0.07)
O5_$9 2.5556 (0.0021) 174.86 (0.07) 103.22 (0.05) 103.22 (0.05) 67.07 (0.05) 67.07 (0.05)
O6_$9 2.8613 (0.0020) 118.61 (0.07) 60.98 (0.05) 60.98 (0.05) 112.08 (0.05) 112.08 (0.05) 56.26 (0.06)
O9 2.9972 (0.0008) 73.44 (0.04) 130.83 (0.06) 57.19 (0.05) 56.55 (0.05) 122.98 (0.05) 107.54 (0.04) 107.97 (0.04)
O9_$8 2.9972 (0.0008) 73.44 (0.04) 57.19 (0.05) 130.83 (0.06) 122.98 (0.05) 56.55 (0.05) 107.54 (0.04) 107.97 (0.04)
Si2_$8 3.2558 (0.0006) 66.23 (0.02) 27.84 (0.04) 102.50 (0.04) 152.93 (0.04) 83.22 (0.03) 111.98 (0.02) 85.84 (0.03)
Si2 3.2558 (0.0006) 66.23 (0.02) 102.50 (0.04) 27.84 (0.04) 83.22 (0.03) 152.93 (0.04) 111.98 (0.02) 85.84 (0.03)
Si1_$4 3.3560 (0.0005) 93.63 (0.03) 159.85 (0.04) 82.59 (0.04) 27.94 (0.04) 95.45 (0.04) 89.17 (0.03) 116.46 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2531 (0.0021)
O10_$6 2.5280 (0.0020) 115.73 (0.07)
O2_$6 2.5286 (0.0015) 143.37 (0.03) 67.87 (0.05)
O2_$16 2.5286 (0.0015) 143.37 (0.03) 67.87 (0.05) 73.14 (0.07)
O3_$8 2.6454 (0.0016) 67.75 (0.05) 60.06 (0.05) 86.95 (0.05) 127.93 (0.05)
O3_$18 2.6454 (0.0016) 67.75 (0.05) 60.06 (0.05) 127.93 (0.05) 86.95 (0.05) 68.18 (0.07)
O2_$18 2.7901 (0.0015) 82.58 (0.06) 147.53 (0.04) 114.20 (0.04) 81.51 (0.05) 149.02 (0.05) 109.44 (0.05)
O2_$8 2.7901 (0.0015) 82.58 (0.06) 147.53 (0.04) 81.51 (0.05) 114.20 (0.04) 109.44 (0.05) 149.02 (0.05) 55.80 (0.06)
O8 3.0157 (0.0008) 69.89 (0.04) 104.41 (0.04) 146.62 (0.05) 73.97 (0.05) 118.28 (0.05) 55.14 (0.05) 54.74 (0.05)
O8_$8 3.0157 (0.0008) 69.89 (0.04) 104.41 (0.04) 73.97 (0.05) 146.62 (0.05) 55.14 (0.05) 118.28 (0.05) 107.18 (0.05)
Fe3_$6 3.2874 (0.0008) 175.46 (0.06) 68.81 (0.05) 37.11 (0.03) 37.11 (0.03) 115.83 (0.04) 115.83 (0.04) 93.41 (0.03)
Al3_$6 3.2874 (0.0008) 175.46 (0.06) 68.81 (0.05) 37.11 (0.03) 37.11 (0.03) 115.83 (0.04) 115.83 (0.04) 93.41 (0.03)
Ca2 - O7 O10_$6 O2_$6 O2_$16 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5641 (0.0021)
O9_$4 1.6296 (0.0021) 106.72 (0.12)
O1_$18 1.6511 (0.0015) 111.92 (0.06) 106.47 (0.07)
O1_$8 1.6511 (0.0015) 111.92 (0.06) 106.47 (0.07) 112.84 (0.11)
Ca1_$4 3.3560 (0.0005) 115.08 (0.04) 63.18 (0.03) 44.28 (0.05) 132.86 (0.06)
Ca1_$5 3.3560 (0.0005) 115.08 (0.04) 63.18 (0.03) 132.86 (0.06) 44.28 (0.05) 113.85 (0.03)
Ca1 3.4038 (0.0011) 34.78 (0.08) 71.94 (0.08) 122.65 (0.05) 122.65 (0.05) 98.74 (0.02) 98.74 (0.02)
Ca2 3.5313 (0.0010) 27.03 (0.08) 133.75 (0.08) 98.45 (0.05) 98.45 (0.05) 122.26 (0.01) 122.26 (0.01) 61.81 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5909 (0.0023)
O3_$18 1.6175 (0.0015) 110.79 (0.07)
O3 1.6175 (0.0015) 110.79 (0.07) 110.54 (0.11)
O9 1.6376 (0.0021) 110.74 (0.12) 106.93 (0.07) 106.93 (0.07)
Ca1_$2 3.2558 (0.0006) 115.18 (0.03) 132.78 (0.07) 42.22 (0.05) 66.23 (0.03)
Ca1 3.2558 (0.0006) 115.18 (0.03) 42.22 (0.05) 132.78 (0.07) 66.23 (0.03) 119.48 (0.03)
Ca2 3.4071 (0.0006) 62.26 (0.03) 49.03 (0.06) 134.51 (0.06) 117.63 (0.03) 175.74 (0.03) 64.62 (0.01)
Ca2_$2 3.4071 (0.0006) 62.26 (0.03) 134.51 (0.06) 49.03 (0.06) 117.63 (0.03) 64.62 (0.01) 175.74 (0.03) 111.25 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6234 (0.0016)
O2_$18 1.6234 (0.0015) 107.06 (0.11)
O6 1.6366 (0.0021) 112.39 (0.07) 112.39 (0.07)
O5 1.6692 (0.0020) 111.57 (0.07) 111.57 (0.07) 101.93 (0.11)
Ca1_$3 3.4259 (0.0011) 126.23 (0.05) 126.23 (0.05) 56.26 (0.07) 45.67 (0.07)
Ca2 3.4276 (0.0011) 53.63 (0.06) 53.63 (0.06) 133.77 (0.08) 124.30 (0.08) 169.97 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8434 (0.0011)
O4_$17 1.8434 (0.0011) 180.00 (0.10)
O1 1.9378 (0.0013) 86.26 (0.07) 93.74 (0.07)
O1_$17 1.9378 (0.0013) 93.74 (0.07) 86.26 (0.07) 180.00
O5_$20 1.9552 (0.0013) 84.14 (0.06) 95.86 (0.06) 90.81 (0.07) 89.19 (0.07)
O5_$2 1.9552 (0.0013) 95.86 (0.06) 84.14 (0.06) 89.19 (0.07) 90.81 (0.07) 180.00 (0.12)
Al1_$12 2.8121 (0.0002) 40.29 (0.04) 139.71 (0.04) 90.90 (0.04) 89.10 (0.04) 44.02 (0.04) 135.98 (0.04)
Al1_$11 2.8121 (0.0002) 139.71 (0.04) 40.29 (0.04) 89.10 (0.04) 90.90 (0.04) 135.98 (0.04) 44.02 (0.04) 180.00
Fe3 2.9795 (0.0005) 38.98 (0.06) 141.02 (0.06) 48.26 (0.04) 131.74 (0.04) 93.33 (0.05) 86.67 (0.05) 61.84 (0.01)
Al3 2.9795 (0.0005) 38.98 (0.06) 141.02 (0.06) 48.26 (0.04) 131.74 (0.04) 93.33 (0.05) 86.67 (0.05) 61.84 (0.01)
Al3_$17 2.9795 (0.0005) 141.02 (0.06) 38.98 (0.06) 131.74 (0.04) 48.26 (0.04) 86.67 (0.05) 93.33 (0.05) 118.16 (0.01)
Fe3_$17 2.9795 (0.0005) 141.02 (0.06) 38.98 (0.06) 131.74 (0.04) 48.26 (0.04) 86.67 (0.05) 93.33 (0.05) 118.16 (0.01)
Al1 - O4 O4_$17 O1 O1_$17 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$19 1.8549 (0.0014)
O3_$3 1.8549 (0.0014) 180.00
O10 1.8684 (0.0013) 88.20 (0.07) 91.80 (0.07)
O10_$22 1.8684 (0.0013) 91.80 (0.07) 88.20 (0.07) 180.00
O6_$21 1.9283 (0.0014) 89.88 (0.07) 90.12 (0.07) 84.11 (0.06) 95.89 (0.06)
O6_$2 1.9283 (0.0014) 90.12 (0.07) 89.88 (0.07) 95.89 (0.06) 84.11 (0.06) 180.00
Al2_$14 2.8121 (0.0002) 87.63 (0.05) 92.37 (0.05) 138.81 (0.05) 41.19 (0.05) 136.82 (0.04) 43.18 (0.04)
Al2_$15 2.8121 (0.0002) 92.37 (0.05) 87.63 (0.05) 41.19 (0.05) 138.81 (0.05) 43.18 (0.04) 136.82 (0.04) 180.00
Ca2_$1 3.5457 (0.0007) 133.26 (0.05) 46.74 (0.05) 136.89 (0.06) 43.11 (0.06) 84.71 (0.05) 95.29 (0.05) 66.64 (0.00)
Ca2_$6 3.5457 (0.0007) 46.74 (0.05) 133.26 (0.05) 43.11 (0.06) 136.89 (0.06) 95.29 (0.05) 84.71 (0.05) 113.36 (0.00)
Ca1_$6 3.5478 (0.0006) 36.27 (0.05) 143.73 (0.05) 85.21 (0.05) 94.79 (0.05) 53.61 (0.06) 126.39 (0.06) 113.35 (0.00)
Ca1_$1 3.5478 (0.0006) 143.73 (0.05) 36.27 (0.05) 94.79 (0.05) 85.21 (0.05) 126.39 (0.06) 53.61 (0.06) 66.65 (0.00)
Al2 - O3_$19 O3_$3 O10 O10_$22 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8566 (0.0022)
O4 1.9330 (0.0020) 177.74 (0.09)
O2_$18 1.9856 (0.0015) 88.25 (0.06) 93.22 (0.06)
O2 1.9856 (0.0015) 88.25 (0.06) 93.22 (0.06) 98.72 (0.08)
O1 2.2235 (0.0014) 101.71 (0.06) 76.59 (0.05) 167.20 (0.06) 89.69 (0.05)
O1_$18 2.2235 (0.0014) 101.71 (0.06) 76.59 (0.05) 89.69 (0.05) 167.20 (0.06) 80.49 (0.07)
Al1 2.9795 (0.0005) 141.71 (0.04) 36.86 (0.03) 130.04 (0.04) 85.82 (0.04) 40.56 (0.03) 81.38 (0.04)
Al1_$12 2.9795 (0.0005) 141.71 (0.04) 36.86 (0.03) 85.82 (0.04) 130.04 (0.04) 81.38 (0.04) 40.56 (0.03) 56.32 (0.01)
Ca2_$6 3.2874 (0.0008) 76.62 (0.07) 105.63 (0.06) 50.21 (0.04) 50.21 (0.04) 139.71 (0.04) 139.71 (0.04) 124.91 (0.02)
Ca1_$4 3.6482 (0.0008) 95.53 (0.07) 82.22 (0.06) 130.58 (0.04) 130.58 (0.04) 41.24 (0.04) 41.24 (0.04) 61.62 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8566 (0.0022)
O4 1.9330 (0.0020) 177.74 (0.09)
O2_$18 1.9856 (0.0015) 88.25 (0.06) 93.22 (0.06)
O2 1.9856 (0.0015) 88.25 (0.06) 93.22 (0.06) 98.72 (0.08)
O1 2.2235 (0.0014) 101.71 (0.06) 76.59 (0.05) 167.20 (0.06) 89.69 (0.05)
O1_$18 2.2235 (0.0014) 101.71 (0.06) 76.59 (0.05) 89.69 (0.05) 167.20 (0.06) 80.49 (0.07)
Al1 2.9795 (0.0005) 141.71 (0.04) 36.86 (0.03) 130.04 (0.04) 85.82 (0.04) 40.56 (0.03) 81.38 (0.04)
Al1_$12 2.9795 (0.0005) 141.71 (0.04) 36.86 (0.03) 85.82 (0.04) 130.04 (0.04) 81.38 (0.04) 40.56 (0.03) 56.32 (0.01)
Ca2_$6 3.2874 (0.0008) 76.62 (0.07) 105.63 (0.06) 50.21 (0.04) 50.21 (0.04) 139.71 (0.04) 139.71 (0.04) 124.91 (0.02)
Ca1_$4 3.6482 (0.0008) 95.53 (0.07) 82.22 (0.06) 130.58 (0.04) 130.58 (0.04) 41.24 (0.04) 41.24 (0.04) 61.62 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 245 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75763 0.75000 0.15180 0.50000 0.01219 0.01014 0.00838 0.00000 0.00658 0.00000 0.00947
0.00112 0.00008 0.00000 0.00006 0.00000 0.00030 0.00030 0.00025 0.00000 0.00022 0.00000 0.00012
Ca2 0.60567 0.75000 0.42458 0.50000 0.01172 0.01707 0.00729 0.00000 0.00364 0.00000 0.01218
0.00112 0.00008 0.00000 0.00006 0.00000 0.00030 0.00034 0.00025 0.00000 0.00022 0.00000 0.00013
Si1 0.33954 0.75000 0.04777 0.50000 0.00687 0.00703 0.00541 0.00000 0.00214 0.00000 0.00661
0.00145 0.00010 0.00000 0.00008 0.00000 0.00038 0.00041 0.00034 0.00000 0.00029 0.00000 0.00016
Si2 0.68408 0.25000 0.27484 0.50000 0.00788 0.00645 0.00635 0.00000 0.00315 0.00000 0.00685
0.00148 0.00010 0.00000 0.00009 0.00000 0.00038 0.00041 0.00033 0.00000 0.00029 0.00000 0.00016
Si3 0.18387 0.75000 0.31837 0.50000 0.00551 0.00759 0.00526 0.00000 0.00250 0.00000 0.00605
0.00142 0.00010 0.00000 0.00008 0.00000 0.00037 0.00041 0.00034 0.00000 0.00029 0.00000 0.00016
Al1 0.00000 0.00000 0.00000 0.50000 0.00726 0.00561 0.00559 -0.00020 0.00297 0.00008 0.00608
0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00042 0.00036 0.00031 0.00031 0.00033 0.00017
Al2 0.00000 0.00000 0.50000 0.50000 0.00789 0.00556 0.00656 0.00001 0.00331 0.00017 0.00660
0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00042 0.00037 0.00032 0.00032 0.00034 0.00017
Al3 0.29340 0.25000 0.22413 0.15123 0.00571 0.00770 0.00569 0.00000 0.00219 0.00000 0.00645
0.00088 0.00006 0.00000 0.00005 0.00193 0.00026 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
Fe3 0.29340 0.25000 0.22413 0.34877 0.00571 0.00770 0.00569 0.00000 0.00219 0.00000 0.00645
0.00088 0.00006 0.00000 0.00005 0.00193 0.00026 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
O1 0.23393 -0.00568 0.04135 1.00000 0.00809 0.00726 0.00995 0.00033 0.00406 0.00091 0.00836
0.00279 0.00016 0.00026 0.00014 0.00000 0.00069 0.00067 0.00063 0.00053 0.00054 0.00058 0.00028
O2 0.30360 -0.01771 0.35491 1.00000 0.01003 0.01060 0.00847 -0.00003 0.00439 -0.00123 0.00956
0.00286 0.00017 0.00027 0.00014 0.00000 0.00070 0.00073 0.00061 0.00053 0.00055 0.00057 0.00029
O3 0.79453 0.01425 0.34001 1.00000 0.00949 0.00724 0.00956 -0.00108 0.00093 -0.00076 0.00987
0.00289 0.00017 0.00026 0.00015 0.00000 0.00068 0.00070 0.00061 0.00053 0.00053 0.00056 0.00029
O4 0.05243 0.25000 0.12924 0.50000 0.00666 0.00693 0.00586 0.00000 0.00158 0.00000 0.00687
0.00330 0.00024 0.00000 0.00019 0.00000 0.00096 0.00101 0.00086 0.00000 0.00076 0.00000 0.00039
O5 0.04128 0.75000 0.14546 0.50000 0.00756 0.00775 0.00702 0.00000 0.00321 0.00000 0.00741
0.00342 0.00024 0.00000 0.00020 0.00000 0.00096 0.00102 0.00085 0.00000 0.00075 0.00000 0.00039
O6 0.06725 0.75000 0.40703 0.50000 0.00995 0.00673 0.00885 0.00000 0.00483 0.00000 0.00823
0.00347 0.00024 0.00000 0.00020 0.00000 0.00102 0.00098 0.00089 0.00000 0.00078 0.00000 0.00040
O7 0.51486 0.75000 0.18052 0.50000 0.01061 0.00968 0.00821 0.00000 0.00227 0.00000 0.01012
0.00352 0.00025 0.00000 0.00021 0.00000 0.00103 0.00105 0.00090 0.00000 0.00079 0.00000 0.00042
O8 0.52429 0.25000 0.30781 0.50000 0.01245 0.01588 0.01373 0.00000 0.00922 0.00000 0.01276
0.00384 0.00026 0.00000 0.00022 0.00000 0.00111 0.00116 0.00099 0.00000 0.00086 0.00000 0.00045
O9 0.62902 0.25000 0.09930 0.50000 0.01587 0.01903 0.00941 0.00000 0.00752 0.00000 0.01404
0.00375 0.00027 0.00000 0.00021 0.00000 0.00118 0.00123 0.00094 0.00000 0.00088 0.00000 0.00047
O10 0.08257 0.25000 0.42903 0.50000 0.00984 0.00586 0.00743 0.00000 0.00538 0.00000 0.00712
0.00349 0.00024 0.00000 0.00020 0.00000 0.00101 0.00097 0.00087 0.00000 0.00076 0.00000 0.00039
H1 0.06685 0.25000 0.33194 0.50000 0.06985
0.00000 0.00000 0.00000 0.00000 0.00000 0.01643
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2967 (0.0022)
O3_$8 2.3278 (0.0015) 72.91 (0.05)
O3_$18 2.3278 (0.0015) 72.91 (0.05) 79.30 (0.07)
O1_$13 2.4561 (0.0014) 116.89 (0.05) 170.17 (0.05) 103.80 (0.05)
O1_$4 2.4561 (0.0014) 116.89 (0.05) 103.80 (0.05) 170.17 (0.05) 71.63 (0.07)
O5_$9 2.5482 (0.0021) 174.73 (0.07) 103.14 (0.05) 103.14 (0.05) 67.13 (0.05) 67.13 (0.05)
O6_$9 2.8567 (0.0020) 118.50 (0.07) 60.98 (0.05) 60.98 (0.05) 112.06 (0.05) 112.06 (0.05) 56.23 (0.06)
O9 2.9946 (0.0008) 73.44 (0.04) 130.81 (0.06) 57.03 (0.05) 56.54 (0.05) 123.18 (0.05) 107.55 (0.04) 107.87 (0.04)
O9_$8 2.9946 (0.0008) 73.44 (0.04) 57.03 (0.05) 130.81 (0.06) 123.18 (0.05) 56.54 (0.05) 107.55 (0.04) 107.87 (0.04)
Si2_$8 3.2530 (0.0005) 66.26 (0.02) 27.77 (0.04) 102.58 (0.04) 153.02 (0.04) 83.10 (0.03) 111.90 (0.02) 85.77 (0.03)
Si2 3.2530 (0.0005) 66.26 (0.02) 102.58 (0.04) 27.77 (0.04) 83.10 (0.03) 153.02 (0.04) 111.90 (0.02) 85.77 (0.03)
Si1_$4 3.3529 (0.0005) 93.65 (0.03) 159.88 (0.04) 82.48 (0.04) 27.90 (0.04) 95.59 (0.04) 89.22 (0.03) 116.46 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2500 (0.0021)
O10_$6 2.5200 (0.0020) 115.67 (0.07)
O2_$6 2.5235 (0.0015) 143.34 (0.03) 67.98 (0.05)
O2_$16 2.5235 (0.0015) 143.34 (0.03) 67.98 (0.05) 73.22 (0.07)
O3_$8 2.6439 (0.0016) 67.77 (0.05) 60.06 (0.05) 86.91 (0.05) 128.04 (0.05)
O3_$18 2.6439 (0.0016) 67.77 (0.05) 60.06 (0.05) 128.04 (0.05) 86.91 (0.05) 68.36 (0.07)
O2_$18 2.7894 (0.0015) 82.47 (0.06) 147.61 (0.04) 114.26 (0.04) 81.52 (0.05) 148.90 (0.05) 109.29 (0.05)
O2_$8 2.7894 (0.0015) 82.47 (0.06) 147.61 (0.04) 81.52 (0.05) 114.26 (0.04) 109.29 (0.05) 148.90 (0.05) 55.82 (0.06)
O8 3.0150 (0.0008) 69.85 (0.04) 104.44 (0.04) 146.68 (0.05) 73.96 (0.05) 118.37 (0.05) 55.08 (0.05) 54.65 (0.05)
O8_$8 3.0150 (0.0008) 69.85 (0.04) 104.44 (0.04) 73.96 (0.05) 146.68 (0.05) 55.08 (0.05) 118.37 (0.05) 107.11 (0.05)
Fe3_$6 3.2790 (0.0008) 175.40 (0.06) 68.93 (0.05) 37.14 (0.03) 37.14 (0.03) 115.86 (0.03) 115.86 (0.03) 93.47 (0.03)
Al3_$6 3.2790 (0.0008) 175.40 (0.06) 68.93 (0.05) 37.14 (0.03) 37.14 (0.03) 115.86 (0.03) 115.86 (0.03) 93.47 (0.03)
Ca2 - O7 O10_$6 O2_$6 O2_$16 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5622 (0.0021)
O9_$4 1.6304 (0.0022) 106.83 (0.12)
O1_$8 1.6488 (0.0015) 111.99 (0.06) 106.35 (0.06)
O1_$18 1.6488 (0.0015) 111.99 (0.06) 106.35 (0.07) 112.81 (0.11)
Ca1_$4 3.3529 (0.0005) 115.07 (0.04) 63.18 (0.03) 132.80 (0.06) 44.19 (0.05)
Ca1_$5 3.3529 (0.0005) 115.07 (0.04) 63.18 (0.03) 44.19 (0.05) 132.80 (0.06) 113.92 (0.03)
Ca1 3.3986 (0.0011) 34.83 (0.08) 72.00 (0.08) 122.68 (0.05) 122.68 (0.05) 98.73 (0.02) 98.73 (0.02)
Ca2 3.5274 (0.0010) 26.99 (0.08) 133.83 (0.08) 98.55 (0.05) 98.55 (0.05) 122.23 (0.01) 122.23 (0.01) 61.82 (0.02)
Si1 - O7 O9_$4 O1_$8 O1_$18 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5917 (0.0023)
O3_$18 1.6125 (0.0015) 110.79 (0.07)
O3 1.6125 (0.0015) 110.79 (0.07) 110.55 (0.11)
O9 1.6312 (0.0021) 110.60 (0.12) 107.00 (0.07) 107.00 (0.07)
Ca1_$2 3.2530 (0.0005) 115.11 (0.03) 132.86 (0.07) 42.27 (0.05) 66.24 (0.03)
Ca1 3.2530 (0.0005) 115.11 (0.03) 42.27 (0.05) 132.86 (0.07) 66.24 (0.03) 119.55 (0.03)
Ca2 3.4053 (0.0006) 62.30 (0.03) 48.99 (0.06) 134.47 (0.06) 117.61 (0.03) 175.72 (0.03) 64.59 (0.01)
Ca2_$2 3.4053 (0.0006) 62.30 (0.03) 134.47 (0.06) 48.99 (0.06) 117.61 (0.03) 64.59 (0.01) 175.72 (0.03) 111.25 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6236 (0.0015)
O2_$18 1.6236 (0.0015) 107.08 (0.11)
O6 1.6370 (0.0021) 112.44 (0.07) 112.44 (0.07)
O5 1.6657 (0.0020) 111.62 (0.07) 111.62 (0.07) 101.72 (0.11)
Ca1_$3 3.4219 (0.0010) 126.22 (0.05) 126.22 (0.05) 56.22 (0.07) 45.50 (0.07)
Ca2 3.4268 (0.0011) 53.63 (0.06) 53.63 (0.06) 133.76 (0.08) 124.52 (0.08) 170.01 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8401 (0.0011)
O4_$17 1.8401 (0.0011) 180.00 (0.10)
O1_$17 1.9362 (0.0013) 93.57 (0.07) 86.43 (0.07)
O1 1.9362 (0.0013) 86.43 (0.07) 93.57 (0.07) 180.00 (0.11)
O5_$2 1.9547 (0.0013) 95.94 (0.06) 84.06 (0.06) 90.70 (0.07) 89.30 (0.07)
O5_$20 1.9547 (0.0013) 84.06 (0.06) 95.94 (0.06) 89.30 (0.07) 90.70 (0.07) 180.00 (0.09)
Al1_$12 2.8107 (0.0001) 40.20 (0.04) 139.80 (0.04) 89.05 (0.04) 90.95 (0.04) 135.97 (0.04) 44.03 (0.04)
Al1_$11 2.8107 (0.0001) 139.80 (0.04) 40.20 (0.04) 90.95 (0.04) 89.05 (0.04) 44.03 (0.04) 135.97 (0.04) 180.00
Fe3_$17 2.9759 (0.0005) 140.90 (0.06) 39.10 (0.06) 48.31 (0.04) 131.69 (0.04) 93.23 (0.05) 86.77 (0.05) 118.18 (0.00)
Al3_$17 2.9759 (0.0005) 140.90 (0.06) 39.10 (0.06) 48.31 (0.04) 131.69 (0.04) 93.23 (0.05) 86.77 (0.05) 118.18 (0.00)
Fe3 2.9759 (0.0005) 39.10 (0.06) 140.90 (0.06) 131.69 (0.04) 48.31 (0.04) 86.77 (0.05) 93.23 (0.05) 61.82 (0.00)
Al3 2.9759 (0.0005) 39.10 (0.06) 140.90 (0.06) 131.69 (0.04) 48.31 (0.04) 86.77 (0.05) 93.23 (0.05) 61.82 (0.00)
Al1 - O4 O4_$17 O1_$17 O1 O5_$2 O5_$20 Al1_$12
Al2 - Distance Angles
O3_$3 1.8524 (0.0014)
O3_$19 1.8524 (0.0014) 180.00
O10 1.8663 (0.0013) 91.86 (0.07) 88.14 (0.07)
O10_$22 1.8663 (0.0013) 88.14 (0.07) 91.86 (0.07) 180.00
O6_$2 1.9244 (0.0014) 89.94 (0.07) 90.06 (0.07) 96.04 (0.06) 83.96 (0.06)
O6_$21 1.9244 (0.0014) 90.06 (0.07) 89.94 (0.07) 83.96 (0.06) 96.04 (0.06) 180.00 (0.10)
Al2_$14 2.8107 (0.0001) 92.48 (0.05) 87.52 (0.05) 138.85 (0.05) 41.15 (0.05) 43.09 (0.04) 136.91 (0.04)
Al2_$15 2.8107 (0.0001) 87.52 (0.05) 92.48 (0.05) 41.15 (0.05) 138.85 (0.05) 136.91 (0.04) 43.09 (0.04) 180.00
Ca2_$1 3.5407 (0.0006) 46.81 (0.05) 133.19 (0.05) 137.02 (0.06) 42.98 (0.06) 95.19 (0.05) 84.81 (0.05) 66.61 (0.00)
Ca2_$6 3.5407 (0.0006) 133.19 (0.05) 46.81 (0.05) 42.98 (0.06) 137.02 (0.06) 84.81 (0.05) 95.19 (0.05) 113.39 (0.00)
Ca1_$6 3.5438 (0.0006) 143.63 (0.05) 36.37 (0.05) 85.07 (0.05) 94.93 (0.05) 126.44 (0.06) 53.56 (0.06) 113.36 (0.00)
Ca1_$1 3.5438 (0.0006) 36.37 (0.05) 143.63 (0.05) 94.93 (0.05) 85.07 (0.05) 53.56 (0.06) 126.44 (0.06) 66.64 (0.00)
Al2 - O3_$3 O3_$19 O10 O10_$22 O6_$2 O6_$21 Al2_$14
Al3 - Distance Angles
O8 1.8536 (0.0022)
O4 1.9347 (0.0020) 177.73 (0.09)
O2_$18 1.9820 (0.0015) 88.25 (0.06) 93.22 (0.06)
O2 1.9820 (0.0015) 88.25 (0.06) 93.22 (0.06) 98.81 (0.08)
O1 2.2225 (0.0014) 101.69 (0.06) 76.61 (0.05) 167.22 (0.06) 89.61 (0.05)
O1_$18 2.2225 (0.0014) 101.69 (0.06) 76.61 (0.05) 89.61 (0.05) 167.22 (0.06) 80.58 (0.07)
Al1 2.9759 (0.0005) 141.71 (0.04) 36.86 (0.03) 130.04 (0.04) 85.77 (0.04) 40.58 (0.03) 81.45 (0.04)
Al1_$12 2.9759 (0.0005) 141.71 (0.04) 36.86 (0.03) 85.77 (0.04) 130.04 (0.04) 81.45 (0.04) 40.58 (0.03) 56.36 (0.01)
Ca2_$6 3.2790 (0.0008) 76.64 (0.07) 105.62 (0.06) 50.25 (0.04) 50.25 (0.04) 139.66 (0.04) 139.66 (0.04) 124.87 (0.02)
Ca1_$4 3.6403 (0.0008) 95.51 (0.07) 82.22 (0.06) 130.54 (0.04) 130.54 (0.04) 41.29 (0.04) 41.29 (0.04) 61.66 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8536 (0.0022)
O4 1.9347 (0.0020) 177.73 (0.09)
O2_$18 1.9820 (0.0015) 88.25 (0.06) 93.22 (0.06)
O2 1.9820 (0.0015) 88.25 (0.06) 93.22 (0.06) 98.81 (0.08)
O1 2.2225 (0.0014) 101.69 (0.06) 76.61 (0.05) 167.22 (0.06) 89.61 (0.05)
O1_$18 2.2225 (0.0014) 101.69 (0.06) 76.61 (0.05) 89.61 (0.05) 167.22 (0.06) 80.58 (0.07)
Al1 2.9759 (0.0005) 141.71 (0.04) 36.86 (0.03) 130.04 (0.04) 85.77 (0.04) 40.58 (0.03) 81.45 (0.04)
Al1_$12 2.9759 (0.0005) 141.71 (0.04) 36.86 (0.03) 85.77 (0.04) 130.04 (0.04) 81.45 (0.04) 40.58 (0.03) 56.36 (0.01)
Ca2_$6 3.2790 (0.0008) 76.64 (0.07) 105.62 (0.06) 50.25 (0.04) 50.25 (0.04) 139.66 (0.04) 139.66 (0.04) 124.87 (0.02)
Ca1_$4 3.6403 (0.0008) 95.51 (0.07) 82.22 (0.06) 130.54 (0.04) 130.54 (0.04) 41.29 (0.04) 41.29 (0.04) 61.66 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 220 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75759 0.75000 0.15173 0.50000 0.01135 0.00961 0.00781 0.00000 0.00590 0.00000 0.00897
0.00118 0.00008 0.00000 0.00007 0.00000 0.00031 0.00031 0.00027 0.00000 0.00023 0.00000 0.00013
Ca2 0.60569 0.75000 0.42454 0.50000 0.01065 0.01620 0.00700 0.00000 0.00351 0.00000 0.01138
0.00117 0.00008 0.00000 0.00007 0.00000 0.00031 0.00035 0.00027 0.00000 0.00023 0.00000 0.00014
Si1 0.33967 0.75000 0.04786 0.50000 0.00671 0.00590 0.00565 0.00000 0.00264 0.00000 0.00609
0.00153 0.00011 0.00000 0.00009 0.00000 0.00040 0.00042 0.00036 0.00000 0.00030 0.00000 0.00017
Si2 0.68382 0.25000 0.27469 0.50000 0.00761 0.00593 0.00601 0.00000 0.00279 0.00000 0.00656
0.00156 0.00011 0.00000 0.00009 0.00000 0.00040 0.00042 0.00035 0.00000 0.00031 0.00000 0.00017
Si3 0.18397 0.75000 0.31838 0.50000 0.00591 0.00793 0.00528 0.00000 0.00292 0.00000 0.00619
0.00151 0.00011 0.00000 0.00009 0.00000 0.00040 0.00043 0.00036 0.00000 0.00031 0.00000 0.00017
Al1 0.00000 0.00000 0.00000 0.50000 0.00542 0.00646 0.00459 0.00024 0.00209 -0.00006 0.00551
0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00044 0.00038 0.00032 0.00032 0.00035 0.00018
Al2 0.00000 0.00000 0.50000 0.50000 0.00688 0.00556 0.00587 -0.00042 0.00241 -0.00009 0.00622
0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00043 0.00039 0.00033 0.00033 0.00035 0.00018
Al3 0.29335 0.25000 0.22406 0.14746 0.00619 0.00685 0.00539 0.00000 0.00207 0.00000 0.00629
0.00093 0.00007 0.00000 0.00005 0.00201 0.00028 0.00028 0.00024 0.00000 0.00019 0.00000 0.00015
Fe3 0.29335 0.25000 0.22406 0.35254 0.00619 0.00685 0.00539 0.00000 0.00207 0.00000 0.00629
0.00093 0.00007 0.00000 0.00005 0.00201 0.00028 0.00028 0.00024 0.00000 0.00019 0.00000 0.00015
O1 0.23414 -0.00561 0.04144 1.00000 0.00635 0.00706 0.00966 0.00061 0.00377 0.00035 0.00757
0.00295 0.00017 0.00027 0.00015 0.00000 0.00071 0.00070 0.00066 0.00055 0.00056 0.00061 0.00029
O2 0.30342 -0.01742 0.35509 1.00000 0.00982 0.01067 0.00776 -0.00037 0.00371 -0.00058 0.00944
0.00300 0.00018 0.00028 0.00015 0.00000 0.00074 0.00077 0.00065 0.00055 0.00057 0.00060 0.00030
O3 0.79456 0.01372 0.33991 1.00000 0.00699 0.00729 0.01010 -0.00028 0.00080 0.00022 0.00913
0.00304 0.00018 0.00027 0.00016 0.00000 0.00070 0.00073 0.00066 0.00055 0.00055 0.00058 0.00030
O4 0.05262 0.25000 0.12955 0.50000 0.00740 0.00813 0.00605 0.00000 0.00229 0.00000 0.00740
0.00353 0.00025 0.00000 0.00020 0.00000 0.00103 0.00109 0.00092 0.00000 0.00081 0.00000 0.00042
O5 0.04122 0.75000 0.14508 0.50000 0.00765 0.00692 0.00443 0.00000 0.00166 0.00000 0.00666
0.00355 0.00026 0.00000 0.00020 0.00000 0.00102 0.00105 0.00086 0.00000 0.00078 0.00000 0.00041
O6 0.06667 0.75000 0.40627 0.50000 0.00622 0.00831 0.00683 0.00000 0.00316 0.00000 0.00700
0.00358 0.00025 0.00000 0.00021 0.00000 0.00102 0.00105 0.00091 0.00000 0.00077 0.00000 0.00041
O7 0.51557 0.75000 0.18058 0.50000 0.00891 0.01059 0.00647 0.00000 0.00128 0.00000 0.00936
0.00367 0.00027 0.00000 0.00021 0.00000 0.00107 0.00110 0.00092 0.00000 0.00081 0.00000 0.00043
O8 0.52450 0.25000 0.30805 0.50000 0.01399 0.01211 0.01464 0.00000 0.00950 0.00000 0.01240
0.00406 0.00028 0.00000 0.00023 0.00000 0.00120 0.00117 0.00107 0.00000 0.00093 0.00000 0.00047
O9 0.62899 0.25000 0.09930 0.50000 0.01642 0.01677 0.00849 0.00000 0.00686 0.00000 0.01336
0.00392 0.00028 0.00000 0.00022 0.00000 0.00126 0.00125 0.00098 0.00000 0.00092 0.00000 0.00049
O10 0.08194 0.25000 0.42838 0.50000 0.00914 0.00462 0.00886 0.00000 0.00528 0.00000 0.00704
0.00371 0.00026 0.00000 0.00022 0.00000 0.00107 0.00100 0.00095 0.00000 0.00081 0.00000 0.00041
H1 0.07210 0.25000 0.33295 0.50000 0.06801
0.00000 0.00000 0.00000 0.00000 0.00000 0.01731
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2898 (0.0023)
O3_$8 2.3264 (0.0016) 72.84 (0.05)
O3_$18 2.3264 (0.0016) 72.84 (0.05) 79.08 (0.08)
O1_$13 2.4563 (0.0015) 116.93 (0.05) 170.21 (0.06) 103.96 (0.05)
O1_$4 2.4563 (0.0015) 116.93 (0.05) 103.96 (0.05) 170.21 (0.06) 71.52 (0.07)
O5_$9 2.5481 (0.0022) 174.74 (0.07) 103.21 (0.05) 103.21 (0.05) 67.10 (0.05) 67.10 (0.05)
O6_$9 2.8512 (0.0020) 118.41 (0.07) 60.90 (0.05) 60.90 (0.05) 112.14 (0.05) 112.14 (0.05) 56.33 (0.06)
O9 2.9919 (0.0008) 73.45 (0.05) 130.72 (0.06) 57.13 (0.05) 56.58 (0.05) 123.11 (0.06) 107.55 (0.04) 107.87 (0.04)
O9_$8 2.9918 (0.0008) 73.45 (0.05) 57.13 (0.05) 130.72 (0.06) 123.11 (0.06) 56.58 (0.05) 107.55 (0.04) 107.87 (0.04)
Si2_$8 3.2515 (0.0006) 66.20 (0.02) 27.85 (0.04) 102.44 (0.04) 152.99 (0.04) 83.20 (0.04) 111.97 (0.03) 85.77 (0.03)
Si2 3.2515 (0.0006) 66.20 (0.02) 102.44 (0.04) 27.85 (0.04) 83.20 (0.04) 152.99 (0.04) 111.97 (0.03) 85.77 (0.03)
Si1_$4 3.3519 (0.0006) 93.70 (0.03) 159.83 (0.04) 82.65 (0.04) 27.88 (0.04) 95.47 (0.04) 89.17 (0.03) 116.50 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2524 (0.0021)
O2_$6 2.5224 (0.0015) 143.39 (0.04)
O2_$16 2.5224 (0.0015) 143.39 (0.04) 73.08 (0.07)
O10_$6 2.5243 (0.0022) 115.64 (0.08) 67.83 (0.05) 67.83 (0.05)
O3_$8 2.6417 (0.0017) 67.57 (0.06) 87.02 (0.05) 128.00 (0.05) 60.17 (0.05)
O3_$18 2.6417 (0.0017) 67.57 (0.06) 128.00 (0.05) 87.02 (0.05) 60.17 (0.05) 68.20 (0.07)
O2_$18 2.7901 (0.0016) 82.66 (0.06) 114.22 (0.04) 81.54 (0.05) 147.52 (0.04) 148.90 (0.05) 109.35 (0.05)
O2_$8 2.7901 (0.0016) 82.66 (0.06) 81.54 (0.05) 114.22 (0.04) 147.52 (0.04) 109.35 (0.05) 148.90 (0.05) 55.83 (0.07)
O8 3.0120 (0.0008) 69.88 (0.04) 146.61 (0.05) 74.03 (0.05) 104.45 (0.04) 118.27 (0.06) 55.12 (0.05) 54.68 (0.05)
O8_$8 3.0120 (0.0008) 69.88 (0.04) 74.03 (0.05) 146.61 (0.05) 104.45 (0.04) 55.12 (0.05) 118.27 (0.06) 107.14 (0.06)
Fe3_$6 3.2840 (0.0008) 175.55 (0.06) 37.08 (0.04) 37.08 (0.04) 68.80 (0.05) 115.93 (0.04) 115.93 (0.04) 93.42 (0.04)
Al3_$6 3.2840 (0.0008) 175.55 (0.06) 37.08 (0.04) 37.08 (0.04) 68.80 (0.05) 115.93 (0.04) 115.93 (0.04) 93.42 (0.04)
Ca2 - O7 O2_$6 O2_$16 O10_$6 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5655 (0.0022)
O9_$4 1.6324 (0.0023) 106.79 (0.12)
O1_$18 1.6474 (0.0016) 112.01 (0.07) 106.32 (0.07)
O1_$8 1.6474 (0.0016) 112.01 (0.07) 106.32 (0.07) 112.85 (0.11)
Ca1_$4 3.3519 (0.0006) 115.07 (0.04) 63.11 (0.03) 44.21 (0.05) 132.78 (0.06)
Ca1_$5 3.3519 (0.0006) 115.07 (0.04) 63.11 (0.03) 132.78 (0.06) 44.21 (0.05) 113.81 (0.03)
Ca1 3.3953 (0.0012) 34.74 (0.08) 72.06 (0.08) 122.66 (0.06) 122.66 (0.06) 98.74 (0.02) 98.74 (0.02)
Ca2 3.5294 (0.0011) 27.14 (0.08) 133.93 (0.09) 98.52 (0.06) 98.52 (0.06) 122.29 (0.02) 122.29 (0.02) 61.88 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5895 (0.0024)
O3_$18 1.6149 (0.0016) 110.72 (0.07)
O3 1.6149 (0.0016) 110.72 (0.07) 110.51 (0.12)
O9 1.6319 (0.0022) 110.84 (0.13) 106.96 (0.07) 106.96 (0.07)
Ca1_$2 3.2515 (0.0006) 115.20 (0.03) 132.81 (0.07) 42.30 (0.06) 66.19 (0.03)
Ca1 3.2515 (0.0006) 115.20 (0.03) 42.30 (0.06) 132.81 (0.07) 66.19 (0.03) 119.45 (0.03)
Ca2 3.4036 (0.0007) 62.25 (0.03) 48.99 (0.06) 134.40 (0.07) 117.70 (0.04) 175.71 (0.03) 64.67 (0.02)
Ca2_$2 3.4036 (0.0007) 62.25 (0.03) 134.40 (0.07) 48.99 (0.06) 117.70 (0.04) 64.67 (0.02) 175.71 (0.03) 111.18 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6221 (0.0016)
O2_$18 1.6221 (0.0016) 107.27 (0.12)
O6 1.6361 (0.0022) 112.40 (0.07) 112.40 (0.07)
O5 1.6702 (0.0020) 111.61 (0.07) 111.61 (0.07) 101.60 (0.11)
Ca1_$3 3.4214 (0.0011) 126.13 (0.06) 126.13 (0.06) 56.05 (0.07) 45.56 (0.08)
Ca2 3.4241 (0.0012) 53.74 (0.06) 53.74 (0.06) 133.97 (0.08) 124.43 (0.08) 169.99 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4_$17 1.8417 (0.0012)
O4 1.8417 (0.0012) 180.00 (0.14)
O1 1.9366 (0.0014) 93.61 (0.08) 86.39 (0.08)
O1_$17 1.9366 (0.0014) 86.39 (0.08) 93.61 (0.08) 180.00 (0.09)
O5_$20 1.9523 (0.0013) 95.83 (0.06) 84.17 (0.06) 90.70 (0.08) 89.30 (0.08)
O5_$2 1.9524 (0.0013) 84.17 (0.06) 95.83 (0.06) 89.30 (0.08) 90.70 (0.08) 180.00 (0.09)
Al1_$12 2.8080 (0.0002) 139.67 (0.04) 40.33 (0.04) 90.93 (0.04) 89.07 (0.04) 44.02 (0.04) 135.98 (0.04)
Al1_$11 2.8080 (0.0002) 40.33 (0.04) 139.67 (0.04) 89.07 (0.04) 90.93 (0.04) 135.98 (0.04) 44.02 (0.04) 180.00
Al3 2.9750 (0.0005) 140.95 (0.06) 39.05 (0.06) 48.31 (0.04) 131.69 (0.04) 93.26 (0.05) 86.74 (0.05) 61.84 (0.01)
Al3_$17 2.9750 (0.0005) 39.05 (0.06) 140.95 (0.06) 131.69 (0.04) 48.31 (0.04) 86.74 (0.05) 93.26 (0.05) 118.16 (0.01)
Fe3_$17 2.9750 (0.0005) 39.05 (0.06) 140.95 (0.06) 131.69 (0.04) 48.31 (0.04) 86.74 (0.05) 93.26 (0.05) 118.16 (0.01)
Fe3 2.9750 (0.0005) 140.95 (0.06) 39.05 (0.06) 48.31 (0.04) 131.69 (0.04) 93.26 (0.05) 86.74 (0.05) 61.84 (0.01)
Al1 - O4_$17 O4 O1 O1_$17 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$3 1.8529 (0.0014)
O3_$19 1.8529 (0.0014) 180.00 (0.09)
O10_$22 1.8661 (0.0014) 88.35 (0.08) 91.65 (0.08)
O10 1.8661 (0.0014) 91.65 (0.08) 88.35 (0.08) 180.00
O6_$2 1.9260 (0.0014) 89.58 (0.07) 90.42 (0.07) 84.12 (0.06) 95.88 (0.06)
O6_$21 1.9260 (0.0014) 90.42 (0.07) 89.58 (0.07) 95.88 (0.06) 84.12 (0.06) 180.00
Al2_$14 2.8080 (0.0002) 92.38 (0.05) 87.62 (0.05) 41.20 (0.05) 138.80 (0.05) 43.20 (0.04) 136.80 (0.04)
Al2_$15 2.8080 (0.0002) 87.62 (0.05) 92.38 (0.05) 138.80 (0.05) 41.20 (0.05) 136.80 (0.04) 43.20 (0.04) 180.00
Ca2_$1 3.5380 (0.0007) 46.82 (0.05) 133.18 (0.05) 43.19 (0.06) 136.81 (0.06) 95.10 (0.05) 84.90 (0.05) 66.62 (0.00)
Ca2_$6 3.5380 (0.0007) 133.18 (0.05) 46.82 (0.05) 136.81 (0.06) 43.19 (0.06) 84.90 (0.05) 95.10 (0.05) 113.38 (0.00)
Ca1_$6 3.5466 (0.0007) 143.75 (0.05) 36.25 (0.05) 94.65 (0.06) 85.35 (0.06) 126.67 (0.06) 53.33 (0.06) 113.32 (0.00)
Ca1_$1 3.5466 (0.0007) 36.25 (0.05) 143.75 (0.05) 85.35 (0.06) 94.65 (0.06) 53.33 (0.06) 126.67 (0.06) 66.68 (0.00)
Al2 - O3_$3 O3_$19 O10_$22 O10 O6_$2 O6_$21 Al2_$14
Al3 - Distance Angles
O8 1.8546 (0.0023)
O4 1.9318 (0.0021) 177.89 (0.09)
O2_$18 1.9825 (0.0015) 88.21 (0.06) 93.17 (0.06)
O2 1.9825 (0.0015) 88.21 (0.06) 93.17 (0.06) 98.49 (0.09)
O1 2.2220 (0.0015) 101.72 (0.06) 76.70 (0.06) 167.29 (0.06) 89.81 (0.06)
O1_$18 2.2220 (0.0015) 101.72 (0.06) 76.70 (0.06) 89.81 (0.06) 167.29 (0.06) 80.49 (0.08)
Al1 2.9750 (0.0005) 141.75 (0.05) 36.91 (0.04) 130.04 (0.05) 85.89 (0.04) 40.61 (0.04) 81.41 (0.04)
Al1_$12 2.9750 (0.0005) 141.75 (0.05) 36.91 (0.04) 85.89 (0.04) 130.04 (0.05) 81.41 (0.04) 40.61 (0.04) 56.32 (0.01)
Ca2_$6 3.2840 (0.0008) 76.56 (0.07) 105.56 (0.06) 50.10 (0.04) 50.10 (0.04) 139.72 (0.04) 139.72 (0.04) 124.91 (0.02)
Ca1_$4 3.6433 (0.0008) 95.61 (0.07) 82.28 (0.06) 130.69 (0.04) 130.69 (0.04) 41.23 (0.04) 41.23 (0.04) 61.61 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8546 (0.0023)
O4 1.9318 (0.0021) 177.89 (0.09)
O2_$18 1.9825 (0.0015) 88.21 (0.06) 93.17 (0.06)
O2 1.9825 (0.0015) 88.21 (0.06) 93.17 (0.06) 98.49 (0.09)
O1 2.2220 (0.0015) 101.72 (0.06) 76.70 (0.06) 167.29 (0.06) 89.81 (0.06)
O1_$18 2.2220 (0.0015) 101.72 (0.06) 76.70 (0.06) 89.81 (0.06) 167.29 (0.06) 80.49 (0.08)
Al1 2.9750 (0.0005) 141.75 (0.05) 36.91 (0.04) 130.04 (0.05) 85.89 (0.04) 40.61 (0.04) 81.41 (0.04)
Al1_$12 2.9750 (0.0005) 141.75 (0.05) 36.91 (0.04) 85.89 (0.04) 130.04 (0.05) 81.41 (0.04) 40.61 (0.04) 56.32 (0.01)
Ca2_$6 3.2840 (0.0008) 76.56 (0.07) 105.56 (0.06) 50.10 (0.04) 50.10 (0.04) 139.72 (0.04) 139.72 (0.04) 124.91 (0.02)
Ca1_$4 3.6433 (0.0008) 95.61 (0.07) 82.28 (0.06) 130.69 (0.04) 130.69 (0.04) 41.23 (0.04) 41.23 (0.04) 61.61 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 195 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75767 0.75000 0.15184 0.50000 0.01141 0.00860 0.00768 0.00000 0.00595 0.00000 0.00858
0.00115 0.00008 0.00000 0.00006 0.00000 0.00030 0.00030 0.00026 0.00000 0.00023 0.00000 0.00012
Ca2 0.60592 0.75000 0.42470 0.50000 0.00992 0.01495 0.00632 0.00000 0.00314 0.00000 0.01051
0.00113 0.00008 0.00000 0.00007 0.00000 0.00030 0.00033 0.00026 0.00000 0.00022 0.00000 0.00013
Si1 0.33959 0.75000 0.04775 0.50000 0.00576 0.00732 0.00514 0.00000 0.00198 0.00000 0.00620
0.00150 0.00010 0.00000 0.00009 0.00000 0.00038 0.00042 0.00035 0.00000 0.00029 0.00000 0.00017
Si2 0.68398 0.25000 0.27504 0.50000 0.00759 0.00555 0.00588 0.00000 0.00330 0.00000 0.00620
0.00154 0.00011 0.00000 0.00009 0.00000 0.00039 0.00040 0.00034 0.00000 0.00030 0.00000 0.00016
Si3 0.18396 0.75000 0.31844 0.50000 0.00578 0.00761 0.00447 0.00000 0.00260 0.00000 0.00581
0.00147 0.00010 0.00000 0.00009 0.00000 0.00038 0.00042 0.00035 0.00000 0.00030 0.00000 0.00016
Al1 0.00000 0.00000 0.00000 0.50000 0.00573 0.00466 0.00458 -0.00022 0.00194 -0.00031 0.00508
0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00042 0.00037 0.00031 0.00032 0.00033 0.00017
Al2 0.00000 0.00000 0.50000 0.50000 0.00663 0.00677 0.00583 0.00019 0.00263 -0.00001 0.00642
0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00044 0.00038 0.00033 0.00033 0.00034 0.00018
Al3 0.29331 0.25000 0.22398 0.15117 0.00550 0.00695 0.00443 0.00000 0.00167 0.00000 0.00579
0.00091 0.00006 0.00000 0.00005 0.00199 0.00027 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
Fe3 0.29331 0.25000 0.22398 0.34883 0.00550 0.00695 0.00443 0.00000 0.00167 0.00000 0.00579
0.00091 0.00006 0.00000 0.00005 0.00199 0.00027 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
O1 0.23373 -0.00568 0.04135 1.00000 0.00729 0.00669 0.00897 0.00071 0.00420 0.00043 0.00740
0.00287 0.00016 0.00026 0.00014 0.00000 0.00070 0.00067 0.00064 0.00054 0.00055 0.00059 0.00028
O2 0.30344 -0.01776 0.35486 1.00000 0.00863 0.01216 0.00706 -0.00109 0.00372 -0.00213 0.00916
0.00292 0.00018 0.00027 0.00015 0.00000 0.00071 0.00078 0.00063 0.00055 0.00055 0.00058 0.00030
O3 0.79491 0.01377 0.34001 1.00000 0.00816 0.00677 0.00884 -0.00170 0.00103 -0.00091 0.00884
0.00295 0.00018 0.00027 0.00015 0.00000 0.00068 0.00071 0.00063 0.00053 0.00054 0.00056 0.00029
O4 0.05248 0.25000 0.12965 0.50000 0.00596 0.00660 0.00644 0.00000 0.00110 0.00000 0.00688
0.00343 0.00025 0.00000 0.00020 0.00000 0.00099 0.00103 0.00090 0.00000 0.00079 0.00000 0.00041
O5 0.04096 0.75000 0.14527 0.50000 0.00737 0.00613 0.00671 0.00000 0.00331 0.00000 0.00663
0.00353 0.00025 0.00000 0.00020 0.00000 0.00100 0.00101 0.00087 0.00000 0.00078 0.00000 0.00040
O6 0.06680 0.75000 0.40666 0.50000 0.00869 0.00678 0.00748 0.00000 0.00353 0.00000 0.00763
0.00355 0.00025 0.00000 0.00021 0.00000 0.00104 0.00100 0.00091 0.00000 0.00078 0.00000 0.00041
O7 0.51517 0.75000 0.18062 0.50000 0.00873 0.01246 0.00568 0.00000 0.00209 0.00000 0.00930
0.00362 0.00026 0.00000 0.00021 0.00000 0.00103 0.00110 0.00090 0.00000 0.00079 0.00000 0.00042
O8 0.52403 0.25000 0.30773 0.50000 0.01368 0.01301 0.01342 0.00000 0.01054 0.00000 0.01172
0.00400 0.00027 0.00000 0.00023 0.00000 0.00115 0.00114 0.00102 0.00000 0.00090 0.00000 0.00045
O9 0.62857 0.25000 0.09932 0.50000 0.01489 0.01459 0.00787 0.00000 0.00711 0.00000 0.01167
0.00381 0.00027 0.00000 0.00021 0.00000 0.00120 0.00115 0.00093 0.00000 0.00088 0.00000 0.00046
O10 0.08236 0.25000 0.42856 0.50000 0.00845 0.00782 0.00674 0.00000 0.00422 0.00000 0.00733
0.00362 0.00025 0.00000 0.00021 0.00000 0.00103 0.00103 0.00091 0.00000 0.00078 0.00000 0.00041
H1 0.06630 0.25000 0.33050 0.50000 0.08726
0.00000 0.00000 0.00000 0.00000 0.00000 0.01999
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2941 (0.0022)
O3_$8 2.3272 (0.0015) 72.93 (0.05)
O3_$18 2.3272 (0.0015) 72.93 (0.05) 79.13 (0.08)
O1_$13 2.4590 (0.0015) 116.95 (0.05) 170.09 (0.05) 103.93 (0.05)
O1_$4 2.4590 (0.0015) 116.95 (0.05) 103.93 (0.05) 170.09 (0.05) 71.51 (0.07)
O5_$9 2.5452 (0.0021) 174.75 (0.07) 103.13 (0.05) 103.13 (0.05) 67.06 (0.05) 67.06 (0.05)
O6_$9 2.8540 (0.0020) 118.39 (0.07) 60.82 (0.05) 60.82 (0.05) 112.13 (0.05) 112.13 (0.05) 56.36 (0.06)
O9 2.9951 (0.0008) 73.38 (0.04) 130.74 (0.06) 57.15 (0.05) 56.64 (0.05) 123.13 (0.05) 107.62 (0.04) 107.92 (0.04)
O9_$8 2.9951 (0.0008) 73.38 (0.04) 57.15 (0.05) 130.74 (0.06) 123.13 (0.05) 56.64 (0.05) 107.62 (0.04) 107.92 (0.04)
Si2 3.2542 (0.0006) 66.21 (0.02) 102.45 (0.04) 27.83 (0.04) 83.23 (0.04) 153.03 (0.04) 111.96 (0.02) 85.71 (0.03)
Si2_$8 3.2542 (0.0006) 66.21 (0.02) 27.83 (0.04) 102.45 (0.04) 153.03 (0.04) 83.23 (0.04) 111.96 (0.02) 85.71 (0.03)
Si1_$4 3.3539 (0.0006) 93.68 (0.03) 159.88 (0.04) 82.63 (0.04) 27.92 (0.04) 95.48 (0.04) 89.18 (0.03) 116.52 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2539 (0.0021)
O10_$6 2.5198 (0.0021) 115.78 (0.08)
O2_$6 2.5256 (0.0015) 143.38 (0.04) 67.89 (0.05)
O2_$16 2.5256 (0.0015) 143.38 (0.04) 67.89 (0.05) 73.14 (0.07)
O3_$8 2.6439 (0.0017) 67.68 (0.06) 60.17 (0.05) 87.05 (0.05) 128.07 (0.05)
O3_$18 2.6439 (0.0017) 67.68 (0.06) 60.17 (0.05) 128.07 (0.05) 87.05 (0.05) 68.20 (0.07)
O2_$18 2.7911 (0.0016) 82.46 (0.06) 147.59 (0.04) 114.23 (0.04) 81.56 (0.05) 148.82 (0.05) 109.34 (0.05)
O2_$8 2.7911 (0.0016) 82.46 (0.06) 147.59 (0.04) 81.56 (0.05) 114.23 (0.04) 109.34 (0.05) 148.82 (0.05) 55.76 (0.06)
O8 3.0158 (0.0008) 69.80 (0.04) 104.56 (0.04) 146.69 (0.05) 74.06 (0.05) 118.29 (0.05) 55.19 (0.05) 54.60 (0.05)
O8_$8 3.0158 (0.0008) 69.80 (0.04) 104.56 (0.04) 74.06 (0.05) 146.69 (0.05) 55.19 (0.05) 118.29 (0.06) 106.98 (0.05)
Fe3_$6 3.2849 (0.0008) 175.40 (0.06) 68.82 (0.05) 37.10 (0.04) 37.10 (0.04) 115.95 (0.04) 115.95 (0.04) 93.48 (0.04)
Al3_$6 3.2849 (0.0008) 175.40 (0.06) 68.82 (0.05) 37.10 (0.04) 37.10 (0.04) 115.95 (0.04) 115.95 (0.04) 93.48 (0.04)
Ca2 - O7 O10_$6 O2_$6 O2_$16 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5650 (0.0021)
O9_$4 1.6345 (0.0022) 106.81 (0.12)
O1_$18 1.6495 (0.0015) 111.99 (0.07) 106.42 (0.07)
O1_$8 1.6495 (0.0015) 111.99 (0.07) 106.42 (0.07) 112.69 (0.11)
Ca1_$4 3.3539 (0.0006) 115.12 (0.04) 63.16 (0.03) 44.27 (0.05) 132.74 (0.06)
Ca1_$5 3.3539 (0.0006) 115.12 (0.04) 63.16 (0.03) 132.74 (0.06) 44.27 (0.05) 113.82 (0.03)
Ca1 3.3972 (0.0012) 34.84 (0.08) 71.97 (0.08) 122.74 (0.05) 122.74 (0.05) 98.76 (0.02) 98.76 (0.02)
Ca2 3.5338 (0.0011) 26.98 (0.08) 133.79 (0.08) 98.53 (0.05) 98.53 (0.05) 122.28 (0.02) 122.28 (0.02) 61.82 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5913 (0.0024)
O3_$18 1.6159 (0.0016) 110.94 (0.07)
O3 1.6159 (0.0016) 110.94 (0.07) 110.48 (0.11)
O9 1.6351 (0.0021) 110.45 (0.12) 106.94 (0.07) 106.94 (0.07)
Ca1_$2 3.2542 (0.0006) 115.13 (0.03) 132.72 (0.07) 42.25 (0.05) 66.21 (0.03)
Ca1 3.2542 (0.0006) 115.13 (0.03) 42.25 (0.05) 132.72 (0.07) 66.21 (0.03) 119.41 (0.03)
Ca2 3.4041 (0.0006) 62.37 (0.03) 49.06 (0.06) 134.51 (0.06) 117.61 (0.03) 175.78 (0.03) 64.65 (0.01)
Ca2_$2 3.4041 (0.0006) 62.37 (0.03) 134.51 (0.06) 49.06 (0.06) 117.61 (0.03) 64.65 (0.01) 175.78 (0.03) 111.27 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6217 (0.0016)
O2_$18 1.6217 (0.0016) 107.18 (0.11)
O6 1.6381 (0.0022) 112.46 (0.07) 112.46 (0.07)
O5 1.6707 (0.0020) 111.60 (0.07) 111.60 (0.07) 101.60 (0.11)
Ca1_$3 3.4216 (0.0011) 126.16 (0.06) 126.16 (0.06) 56.14 (0.07) 45.45 (0.08)
Ca2 3.4268 (0.0011) 53.68 (0.06) 53.68 (0.06) 133.86 (0.08) 124.55 (0.08) 170.00 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8434 (0.0012)
O4_$17 1.8434 (0.0012) 180.00 (0.10)
O1_$17 1.9337 (0.0013) 93.55 (0.08) 86.45 (0.08)
O1 1.9337 (0.0013) 86.45 (0.08) 93.55 (0.08) 180.00
O5_$2 1.9550 (0.0013) 95.77 (0.06) 84.23 (0.06) 90.64 (0.07) 89.36 (0.07)
O5_$20 1.9550 (0.0013) 84.23 (0.06) 95.77 (0.06) 89.36 (0.07) 90.64 (0.07) 180.00 (0.13)
Al1_$12 2.8099 (0.0002) 40.35 (0.04) 139.65 (0.04) 89.05 (0.04) 90.95 (0.04) 135.94 (0.04) 44.06 (0.04)
Al1_$11 2.8099 (0.0002) 139.65 (0.04) 40.35 (0.04) 90.95 (0.04) 89.05 (0.04) 44.06 (0.04) 135.94 (0.04) 180.00
Fe3_$17 2.9759 (0.0005) 140.92 (0.06) 39.08 (0.06) 48.32 (0.04) 131.68 (0.04) 93.23 (0.05) 86.77 (0.05) 118.17 (0.01)
Al3_$17 2.9759 (0.0005) 140.92 (0.06) 39.08 (0.06) 48.32 (0.04) 131.68 (0.04) 93.23 (0.05) 86.77 (0.05) 118.17 (0.01)
Fe3 2.9759 (0.0005) 39.08 (0.06) 140.92 (0.06) 131.68 (0.04) 48.32 (0.04) 86.77 (0.05) 93.23 (0.05) 61.83 (0.01)
Al3 2.9759 (0.0005) 39.08 (0.06) 140.92 (0.06) 131.68 (0.04) 48.32 (0.04) 86.77 (0.05) 93.23 (0.05) 61.83 (0.01)
Al1 - O4 O4_$17 O1_$17 O1 O5_$2 O5_$20 Al1_$12
Al2 - Distance Angles
O3_$19 1.8513 (0.0014)
O3_$3 1.8513 (0.0014) 180.00
O10 1.8681 (0.0014) 88.31 (0.08) 91.69 (0.08)
O10_$22 1.8681 (0.0014) 91.69 (0.08) 88.31 (0.08) 180.00
O6_$2 1.9250 (0.0014) 90.38 (0.07) 89.62 (0.07) 95.92 (0.06) 84.08 (0.06)
O6_$21 1.9250 (0.0014) 89.62 (0.07) 90.38 (0.07) 84.08 (0.06) 95.92 (0.06) 180.00 (0.10)
Al2_$14 2.8099 (0.0002) 87.60 (0.05) 92.40 (0.05) 138.77 (0.05) 41.23 (0.05) 43.13 (0.05) 136.87 (0.05)
Al2_$15 2.8099 (0.0002) 92.40 (0.05) 87.60 (0.05) 41.23 (0.05) 138.77 (0.05) 136.87 (0.05) 43.13 (0.05) 180.00
Ca2_$1 3.5375 (0.0007) 133.11 (0.05) 46.89 (0.05) 136.92 (0.06) 43.08 (0.06) 95.09 (0.05) 84.91 (0.05) 66.60 (0.00)
Ca2_$6 3.5375 (0.0007) 46.89 (0.05) 133.11 (0.05) 43.08 (0.06) 136.92 (0.06) 84.91 (0.05) 95.09 (0.05) 113.40 (0.00)
Ca1_$1 3.5474 (0.0007) 143.77 (0.05) 36.23 (0.05) 94.71 (0.06) 85.29 (0.06) 53.39 (0.06) 126.61 (0.06) 66.67 (0.00)
Ca1_$6 3.5474 (0.0007) 36.23 (0.05) 143.77 (0.05) 85.29 (0.06) 94.71 (0.06) 126.61 (0.06) 53.39 (0.06) 113.33 (0.00)
Al2 - O3_$19 O3_$3 O10 O10_$22 O6_$2 O6_$21 Al2_$14
Al3 - Distance Angles
O8 1.8516 (0.0023)
O4 1.9331 (0.0021) 177.92 (0.09)
O2_$18 1.9839 (0.0015) 88.20 (0.06) 93.15 (0.06)
O2 1.9839 (0.0015) 88.20 (0.06) 93.15 (0.06) 98.66 (0.09)
O1 2.2232 (0.0015) 101.78 (0.06) 76.66 (0.06) 167.22 (0.06) 89.70 (0.05)
O1_$18 2.2232 (0.0015) 101.78 (0.06) 76.66 (0.06) 89.70 (0.05) 167.22 (0.06) 80.53 (0.07)
Al1 2.9759 (0.0005) 141.73 (0.05) 36.95 (0.04) 130.06 (0.05) 85.84 (0.04) 40.52 (0.04) 81.37 (0.04)
Al1_$12 2.9759 (0.0005) 141.73 (0.05) 36.95 (0.04) 85.84 (0.04) 130.06 (0.05) 81.37 (0.04) 40.52 (0.04) 56.34 (0.01)
Ca2_$6 3.2849 (0.0008) 76.60 (0.07) 105.48 (0.06) 50.17 (0.04) 50.17 (0.04) 139.69 (0.04) 139.69 (0.04) 124.89 (0.02)
Ca1_$4 3.6451 (0.0008) 95.60 (0.07) 82.32 (0.06) 130.61 (0.04) 130.61 (0.04) 41.27 (0.04) 41.27 (0.04) 61.60 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8516 (0.0023)
O4 1.9331 (0.0021) 177.92 (0.09)
O2_$18 1.9839 (0.0015) 88.20 (0.06) 93.15 (0.06)
O2 1.9839 (0.0015) 88.20 (0.06) 93.15 (0.06) 98.66 (0.09)
O1 2.2232 (0.0015) 101.78 (0.06) 76.66 (0.06) 167.22 (0.06) 89.70 (0.05)
O1_$18 2.2232 (0.0015) 101.78 (0.06) 76.66 (0.06) 89.70 (0.05) 167.22 (0.06) 80.53 (0.07)
Al1 2.9759 (0.0005) 141.73 (0.05) 36.95 (0.04) 130.06 (0.05) 85.84 (0.04) 40.52 (0.04) 81.37 (0.04)
Al1_$12 2.9759 (0.0005) 141.73 (0.05) 36.95 (0.04) 85.84 (0.04) 130.06 (0.05) 81.37 (0.04) 40.52 (0.04) 56.34 (0.01)
Ca2_$6 3.2849 (0.0008) 76.60 (0.07) 105.48 (0.06) 50.17 (0.04) 50.17 (0.04) 139.69 (0.04) 139.69 (0.04) 124.89 (0.02)
Ca1_$4 3.6451 (0.0008) 95.60 (0.07) 82.32 (0.06) 130.61 (0.04) 130.61 (0.04) 41.27 (0.04) 41.27 (0.04) 61.60 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 170 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75759 0.75000 0.15175 0.50000 0.01000 0.00856 0.00699 0.00000 0.00521 0.00000 0.00796
0.00115 0.00008 0.00000 0.00006 0.00000 0.00030 0.00030 0.00026 0.00000 0.00023 0.00000 0.00012
Ca2 0.60604 0.75000 0.42480 0.50000 0.00928 0.01354 0.00578 0.00000 0.00254 0.00000 0.00977
0.00113 0.00008 0.00000 0.00007 0.00000 0.00030 0.00033 0.00026 0.00000 0.00022 0.00000 0.00013
Si1 0.33985 0.75000 0.04808 0.50000 0.00643 0.00564 0.00525 0.00000 0.00282 0.00000 0.00567
0.00151 0.00010 0.00000 0.00009 0.00000 0.00039 0.00041 0.00035 0.00000 0.00030 0.00000 0.00017
Si2 0.68382 0.25000 0.27496 0.50000 0.00732 0.00550 0.00599 0.00000 0.00291 0.00000 0.00625
0.00155 0.00011 0.00000 0.00009 0.00000 0.00039 0.00041 0.00035 0.00000 0.00030 0.00000 0.00017
Si3 0.18403 0.75000 0.31846 0.50000 0.00532 0.00667 0.00425 0.00000 0.00173 0.00000 0.00552
0.00147 0.00010 0.00000 0.00009 0.00000 0.00038 0.00041 0.00035 0.00000 0.00030 0.00000 0.00017
Al1 0.00000 0.00000 0.00000 0.50000 0.00556 0.00453 0.00414 -0.00017 0.00175 0.00040 0.00486
0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00042 0.00037 0.00032 0.00032 0.00034 0.00017
Al2 0.00000 0.00000 0.50000 0.50000 0.00642 0.00559 0.00648 0.00029 0.00315 0.00024 0.00603
0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00043 0.00039 0.00033 0.00033 0.00035 0.00018
Al3 0.29343 0.25000 0.22394 0.14766 0.00578 0.00618 0.00453 0.00000 0.00216 0.00000 0.00551
0.00091 0.00006 0.00000 0.00005 0.00205 0.00027 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
Fe3 0.29343 0.25000 0.22394 0.35234 0.00578 0.00618 0.00453 0.00000 0.00216 0.00000 0.00551
0.00091 0.00006 0.00000 0.00005 0.00205 0.00027 0.00028 0.00023 0.00000 0.00018 0.00000 0.00015
O1 0.23352 -0.00558 0.04151 1.00000 0.00611 0.00621 0.00844 0.00011 0.00308 0.00001 0.00693
0.00284 0.00016 0.00026 0.00014 0.00000 0.00069 0.00067 0.00064 0.00054 0.00054 0.00059 0.00028
O2 0.30347 -0.01762 0.35498 1.00000 0.00913 0.00787 0.00887 -0.00087 0.00394 -0.00059 0.00859
0.00295 0.00017 0.00027 0.00015 0.00000 0.00072 0.00073 0.00065 0.00054 0.00056 0.00058 0.00029
O3 0.79432 0.01353 0.33977 1.00000 0.00873 0.00650 0.00928 -0.00065 0.00154 -0.00057 0.00898
0.00301 0.00018 0.00027 0.00016 0.00000 0.00069 0.00071 0.00064 0.00054 0.00055 0.00058 0.00029
O4 0.05269 0.25000 0.12940 0.50000 0.00539 0.00727 0.00508 0.00000 0.00095 0.00000 0.00636
0.00343 0.00024 0.00000 0.00020 0.00000 0.00098 0.00105 0.00090 0.00000 0.00078 0.00000 0.00041
O5 0.04115 0.75000 0.14531 0.50000 0.00636 0.00574 0.00553 0.00000 0.00122 0.00000 0.00634
0.00351 0.00025 0.00000 0.00021 0.00000 0.00099 0.00102 0.00087 0.00000 0.00077 0.00000 0.00040
O6 0.06691 0.75000 0.40668 0.50000 0.00898 0.00576 0.00811 0.00000 0.00515 0.00000 0.00709
0.00363 0.00025 0.00000 0.00021 0.00000 0.00104 0.00100 0.00092 0.00000 0.00079 0.00000 0.00041
O7 0.51511 0.75000 0.18046 0.50000 0.00730 0.00797 0.00845 0.00000 0.00147 0.00000 0.00857
0.00365 0.00026 0.00000 0.00022 0.00000 0.00102 0.00104 0.00095 0.00000 0.00080 0.00000 0.00042
O8 0.52407 0.25000 0.30802 0.50000 0.01279 0.01058 0.01420 0.00000 0.01009 0.00000 0.01101
0.00402 0.00027 0.00000 0.00023 0.00000 0.00114 0.00111 0.00105 0.00000 0.00091 0.00000 0.00045
O9 0.62897 0.25000 0.09921 0.50000 0.01374 0.01698 0.00765 0.00000 0.00705 0.00000 0.01192
0.00385 0.00027 0.00000 0.00022 0.00000 0.00119 0.00121 0.00095 0.00000 0.00088 0.00000 0.00047
O10 0.08247 0.25000 0.42838 0.50000 0.00744 0.00720 0.00568 0.00000 0.00419 0.00000 0.00629
0.00357 0.00025 0.00000 0.00021 0.00000 0.00101 0.00102 0.00089 0.00000 0.00077 0.00000 0.00040
H1 0.07119 0.25000 0.33246 0.50000 0.03409
0.00000 0.00000 0.00000 0.00000 0.00000 0.01218
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2948 (0.0022)
O3_$8 2.3270 (0.0016) 72.89 (0.05)
O3_$18 2.3270 (0.0016) 72.89 (0.05) 79.19 (0.08)
O1_$13 2.4608 (0.0015) 116.96 (0.05) 170.12 (0.05) 103.89 (0.05)
O1_$4 2.4608 (0.0015) 116.96 (0.05) 103.89 (0.05) 170.12 (0.05) 71.54 (0.07)
O5_$9 2.5487 (0.0021) 174.74 (0.07) 103.16 (0.05) 103.16 (0.05) 67.06 (0.05) 67.06 (0.05)
O6_$9 2.8575 (0.0021) 118.48 (0.07) 60.94 (0.05) 60.94 (0.05) 112.04 (0.05) 112.04 (0.05) 56.26 (0.06)
O9 2.9979 (0.0008) 73.46 (0.04) 130.78 (0.06) 57.09 (0.05) 56.59 (0.05) 123.14 (0.05) 107.54 (0.04) 107.88 (0.04)
O9_$8 2.9979 (0.0008) 73.46 (0.04) 57.09 (0.05) 130.78 (0.06) 123.14 (0.05) 56.59 (0.05) 107.54 (0.04) 107.88 (0.04)
Si2_$8 3.2578 (0.0006) 66.24 (0.02) 27.79 (0.04) 102.49 (0.04) 153.03 (0.04) 83.19 (0.04) 111.93 (0.02) 85.76 (0.03)
Si2 3.2578 (0.0006) 66.24 (0.02) 102.49 (0.04) 27.79 (0.04) 83.19 (0.04) 153.03 (0.04) 111.93 (0.02) 85.76 (0.03)
Si1_$4 3.3584 (0.0006) 93.62 (0.03) 159.84 (0.04) 82.57 (0.04) 27.96 (0.04) 95.52 (0.04) 89.24 (0.03) 116.52 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2557 (0.0021)
O10_$6 2.5207 (0.0021) 115.86 (0.08)
O2_$6 2.5245 (0.0015) 143.32 (0.04) 67.87 (0.05)
O2_$16 2.5245 (0.0015) 143.32 (0.04) 67.87 (0.05) 73.25 (0.07)
O3_$8 2.6419 (0.0016) 67.66 (0.06) 60.28 (0.05) 87.02 (0.05) 128.15 (0.05)
O3_$18 2.6419 (0.0016) 67.66 (0.06) 60.28 (0.05) 128.15 (0.05) 87.02 (0.05) 68.30 (0.07)
O2_$18 2.7951 (0.0016) 82.41 (0.06) 147.56 (0.04) 114.27 (0.04) 81.54 (0.05) 148.75 (0.05) 109.24 (0.05)
O2_$8 2.7951 (0.0016) 82.41 (0.06) 147.56 (0.04) 81.54 (0.05) 114.27 (0.04) 109.24 (0.05) 148.75 (0.05) 55.79 (0.06)
O8 3.0191 (0.0008) 69.86 (0.04) 104.57 (0.04) 146.68 (0.05) 73.95 (0.05) 118.37 (0.06) 55.16 (0.05) 54.55 (0.05)
O8_$8 3.0191 (0.0008) 69.86 (0.04) 104.57 (0.04) 73.95 (0.05) 146.68 (0.05) 55.16 (0.05) 118.37 (0.06) 106.99 (0.05)
Fe3_$6 3.2838 (0.0008) 175.34 (0.06) 68.80 (0.05) 37.16 (0.04) 37.16 (0.04) 116.01 (0.04) 116.01 (0.04) 93.47 (0.03)
Al3_$6 3.2838 (0.0008) 175.34 (0.06) 68.80 (0.05) 37.16 (0.04) 37.16 (0.04) 116.01 (0.04) 116.01 (0.04) 93.47 (0.03)
Ca2 - O7 O10_$6 O2_$6 O2_$16 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5622 (0.0021)
O9_$4 1.6328 (0.0022) 106.87 (0.12)
O1_$18 1.6540 (0.0015) 112.14 (0.07) 106.32 (0.07)
O1_$8 1.6540 (0.0015) 112.14 (0.07) 106.32 (0.07) 112.54 (0.11)
Ca1_$4 3.3584 (0.0006) 115.09 (0.04) 63.13 (0.03) 44.24 (0.05) 132.63 (0.06)
Ca1_$5 3.3584 (0.0006) 115.09 (0.04) 63.13 (0.03) 132.63 (0.06) 44.24 (0.05) 113.83 (0.03)
Ca1 3.3980 (0.0011) 34.77 (0.08) 72.10 (0.08) 122.83 (0.05) 122.83 (0.05) 98.76 (0.02) 98.76 (0.02)
Ca2 3.5322 (0.0010) 27.05 (0.08) 133.92 (0.08) 98.63 (0.05) 98.63 (0.05) 122.27 (0.01) 122.27 (0.01) 61.82 (0.02)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5924 (0.0024)
O3_$18 1.6172 (0.0016) 110.81 (0.07)
O3 1.6172 (0.0016) 110.81 (0.07) 110.75 (0.11)
O9 1.6358 (0.0022) 110.68 (0.12) 106.82 (0.07) 106.82 (0.07)
Ca1_$2 3.2578 (0.0006) 115.14 (0.03) 132.84 (0.07) 42.14 (0.05) 66.20 (0.03)
Ca1 3.2578 (0.0006) 115.14 (0.03) 42.14 (0.05) 132.84 (0.07) 66.20 (0.03) 119.48 (0.03)
Ca2 3.4071 (0.0006) 62.39 (0.03) 48.90 (0.06) 134.58 (0.07) 117.65 (0.03) 175.78 (0.03) 64.57 (0.01)
Ca2_$2 3.4071 (0.0006) 62.39 (0.03) 134.58 (0.07) 48.90 (0.06) 117.65 (0.03) 64.57 (0.01) 175.78 (0.03) 111.36 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6241 (0.0016)
O2_$18 1.6241 (0.0016) 107.27 (0.11)
O6 1.6379 (0.0022) 112.42 (0.07) 112.42 (0.07)
O5 1.6707 (0.0020) 111.62 (0.07) 111.62 (0.07) 101.55 (0.11)
Ca1_$3 3.4262 (0.0011) 126.12 (0.06) 126.12 (0.06) 56.12 (0.07) 45.43 (0.08)
Ca2 3.4303 (0.0011) 53.73 (0.06) 53.73 (0.06) 133.87 (0.08) 124.58 (0.08) 170.01 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4_$17 1.8432 (0.0012)
O4 1.8432 (0.0012) 180.00 (0.10)
O1_$17 1.9332 (0.0013) 86.29 (0.08) 93.71 (0.08)
O1 1.9332 (0.0013) 93.71 (0.08) 86.29 (0.08) 180.00 (0.09)
O5_$20 1.9563 (0.0013) 95.92 (0.06) 84.08 (0.06) 89.26 (0.07) 90.74 (0.07)
O5_$2 1.9563 (0.0013) 84.08 (0.06) 95.92 (0.06) 90.74 (0.07) 89.26 (0.07) 180.00 (0.09)
Al1_$12 2.8139 (0.0001) 139.76 (0.04) 40.24 (0.04) 89.07 (0.04) 90.93 (0.04) 44.01 (0.04) 135.99 (0.04)
Al1_$11 2.8139 (0.0001) 40.24 (0.04) 139.76 (0.04) 90.93 (0.04) 89.07 (0.04) 135.99 (0.04) 44.01 (0.04) 180.00
Fe3_$17 2.9789 (0.0005) 39.03 (0.06) 140.97 (0.06) 48.22 (0.04) 131.78 (0.04) 86.80 (0.05) 93.20 (0.05) 118.18 (0.01)
Al3_$17 2.9789 (0.0005) 39.03 (0.06) 140.97 (0.06) 48.22 (0.04) 131.78 (0.04) 86.80 (0.05) 93.20 (0.05) 118.18 (0.01)
Al3 2.9789 (0.0005) 140.97 (0.06) 39.03 (0.06) 131.78 (0.04) 48.22 (0.04) 93.20 (0.05) 86.80 (0.05) 61.82 (0.01)
Fe3 2.9789 (0.0005) 140.97 (0.06) 39.03 (0.06) 131.78 (0.04) 48.22 (0.04) 93.20 (0.05) 86.80 (0.05) 61.82 (0.01)
Al1 - O4_$17 O4 O1_$17 O1 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$19 1.8568 (0.0014)
O3_$3 1.8568 (0.0014) 180.00
O10_$22 1.8711 (0.0013) 91.80 (0.07) 88.20 (0.08)
O10 1.8711 (0.0013) 88.20 (0.08) 91.80 (0.07) 180.00
O6_$21 1.9267 (0.0014) 89.69 (0.07) 90.31 (0.07) 95.94 (0.06) 84.06 (0.06)
O6_$2 1.9267 (0.0014) 90.31 (0.07) 89.69 (0.07) 84.06 (0.06) 95.94 (0.06) 180.00
Al2_$14 2.8139 (0.0001) 87.65 (0.05) 92.35 (0.05) 41.24 (0.05) 138.76 (0.05) 136.91 (0.04) 43.09 (0.04)
Al2_$15 2.8139 (0.0001) 92.35 (0.05) 87.65 (0.05) 138.76 (0.05) 41.24 (0.05) 43.09 (0.04) 136.91 (0.04) 180.00
Ca2_$6 3.5402 (0.0007) 46.79 (0.05) 133.21 (0.05) 136.95 (0.06) 43.05 (0.06) 95.08 (0.05) 84.92 (0.05) 113.42 (0.00)
Ca2_$1 3.5402 (0.0007) 133.21 (0.05) 46.79 (0.05) 43.05 (0.06) 136.95 (0.06) 84.92 (0.05) 95.08 (0.05) 66.58 (0.00)
Ca1_$6 3.5494 (0.0006) 36.24 (0.05) 143.76 (0.05) 94.76 (0.06) 85.24 (0.06) 53.45 (0.06) 126.55 (0.06) 113.35 (0.00)
Ca1_$1 3.5494 (0.0006) 143.76 (0.05) 36.24 (0.05) 85.24 (0.06) 94.76 (0.06) 126.55 (0.06) 53.45 (0.06) 66.65 (0.00)
Al2 - O3_$19 O3_$3 O10_$22 O10 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8528 (0.0022)
O4 1.9342 (0.0021) 177.96 (0.09)
O2_$18 1.9859 (0.0015) 88.15 (0.06) 93.18 (0.06)
O2 1.9859 (0.0015) 88.15 (0.06) 93.18 (0.06) 98.65 (0.09)
O1 2.2220 (0.0014) 101.96 (0.06) 76.51 (0.06) 167.19 (0.06) 89.61 (0.05)
O1_$18 2.2220 (0.0014) 101.96 (0.06) 76.51 (0.06) 89.61 (0.05) 167.19 (0.06) 80.68 (0.07)
Al1 2.9789 (0.0005) 141.83 (0.04) 36.88 (0.04) 130.02 (0.05) 85.79 (0.04) 40.45 (0.03) 81.40 (0.04)
Al1_$12 2.9789 (0.0005) 141.83 (0.04) 36.88 (0.04) 85.79 (0.04) 130.02 (0.05) 81.40 (0.04) 40.45 (0.03) 56.37 (0.01)
Ca2_$6 3.2838 (0.0008) 76.50 (0.07) 105.54 (0.06) 50.17 (0.04) 50.17 (0.04) 139.61 (0.04) 139.61 (0.04) 124.83 (0.02)
Ca1_$4 3.6424 (0.0008) 95.73 (0.07) 82.23 (0.06) 130.61 (0.04) 130.61 (0.04) 41.36 (0.04) 41.36 (0.04) 61.64 (0.01)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8528 (0.0022)
O4 1.9342 (0.0021) 177.96 (0.09)
O2_$18 1.9859 (0.0015) 88.15 (0.06) 93.18 (0.06)
O2 1.9859 (0.0015) 88.15 (0.06) 93.18 (0.06) 98.65 (0.09)
O1 2.2220 (0.0014) 101.96 (0.06) 76.51 (0.06) 167.19 (0.06) 89.61 (0.05)
O1_$18 2.2220 (0.0014) 101.96 (0.06) 76.51 (0.06) 89.61 (0.05) 167.19 (0.06) 80.68 (0.07)
Al1 2.9789 (0.0005) 141.83 (0.04) 36.88 (0.04) 130.02 (0.05) 85.79 (0.04) 40.45 (0.03) 81.40 (0.04)
Al1_$12 2.9789 (0.0005) 141.83 (0.04) 36.88 (0.04) 85.79 (0.04) 130.02 (0.05) 81.40 (0.04) 40.45 (0.03) 56.37 (0.01)
Ca2_$6 3.2838 (0.0008) 76.50 (0.07) 105.54 (0.06) 50.17 (0.04) 50.17 (0.04) 139.61 (0.04) 139.61 (0.04) 124.83 (0.02)
Ca1_$4 3.6424 (0.0008) 95.73 (0.07) 82.23 (0.06) 130.61 (0.04) 130.61 (0.04) 41.36 (0.04) 41.36 (0.04) 61.64 (0.01)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 145 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75778 0.75000 0.15189 0.50000 0.00928 0.00879 0.00706 0.00000 0.00487 0.00000 0.00790
0.00122 0.00008 0.00000 0.00007 0.00000 0.00030 0.00031 0.00029 0.00000 0.00024 0.00000 0.00013
Ca2 0.60622 0.75000 0.42498 0.50000 0.00919 0.01278 0.00578 0.00000 0.00259 0.00000 0.00947
0.00121 0.00008 0.00000 0.00007 0.00000 0.00030 0.00034 0.00028 0.00000 0.00023 0.00000 0.00013
Si1 0.33975 0.75000 0.04809 0.50000 0.00643 0.00640 0.00522 0.00000 0.00244 0.00000 0.00604
0.00162 0.00011 0.00000 0.00009 0.00000 0.00040 0.00043 0.00040 0.00000 0.00032 0.00000 0.00018
Si2 0.68380 0.25000 0.27507 0.50000 0.00741 0.00567 0.00616 0.00000 0.00327 0.00000 0.00629
0.00167 0.00011 0.00000 0.00010 0.00000 0.00040 0.00043 0.00039 0.00000 0.00032 0.00000 0.00017
Si3 0.18396 0.75000 0.31839 0.50000 0.00508 0.00764 0.00567 0.00000 0.00255 0.00000 0.00604
0.00160 0.00011 0.00000 0.00010 0.00000 0.00040 0.00044 0.00040 0.00000 0.00032 0.00000 0.00018
Al1 0.00000 0.00000 0.00000 0.50000 0.00585 0.00524 0.00418 0.00005 0.00193 0.00022 0.00517
0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00045 0.00041 0.00034 0.00034 0.00035 0.00018
Al2 0.00000 0.00000 0.50000 0.50000 0.00670 0.00597 0.00609 0.00028 0.00299 0.00011 0.00617
0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00046 0.00042 0.00035 0.00035 0.00036 0.00019
Al3 0.29328 0.25000 0.22383 0.14817 0.00529 0.00687 0.00466 0.00000 0.00187 0.00000 0.00570
0.00098 0.00007 0.00000 0.00006 0.00213 0.00028 0.00029 0.00026 0.00000 0.00019 0.00000 0.00016
Fe3 0.29328 0.25000 0.22383 0.35183 0.00529 0.00687 0.00466 0.00000 0.00187 0.00000 0.00570
0.00098 0.00007 0.00000 0.00006 0.00213 0.00028 0.00029 0.00026 0.00000 0.00019 0.00000 0.00016
O1 0.23409 -0.00517 0.04153 1.00000 0.00625 0.00720 0.00823 -0.00024 0.00348 -0.00019 0.00710
0.00304 0.00017 0.00027 0.00016 0.00000 0.00071 0.00071 0.00070 0.00059 0.00057 0.00062 0.00030
O2 0.30375 -0.01775 0.35504 1.00000 0.00942 0.00901 0.00711 -0.00009 0.00402 -0.00043 0.00835
0.00313 0.00018 0.00028 0.00016 0.00000 0.00074 0.00077 0.00071 0.00058 0.00059 0.00060 0.00031
O3 0.79462 0.01350 0.33989 1.00000 0.00822 0.00778 0.00878 -0.00142 0.00194 0.00005 0.00886
0.00318 0.00018 0.00028 0.00017 0.00000 0.00071 0.00075 0.00070 0.00059 0.00058 0.00060 0.00031
O4 0.05258 0.25000 0.12973 0.50000 0.00740 0.00683 0.00526 0.00000 0.00085 0.00000 0.00715
0.00375 0.00026 0.00000 0.00022 0.00000 0.00104 0.00110 0.00100 0.00000 0.00085 0.00000 0.00044
O5 0.04119 0.75000 0.14557 0.50000 0.00471 0.00763 0.00475 0.00000 0.00086 0.00000 0.00611
0.00372 0.00026 0.00000 0.00022 0.00000 0.00099 0.00109 0.00095 0.00000 0.00079 0.00000 0.00042
O6 0.06673 0.75000 0.40674 0.50000 0.00887 0.00675 0.00717 0.00000 0.00439 0.00000 0.00726
0.00390 0.00027 0.00000 0.00023 0.00000 0.00107 0.00106 0.00102 0.00000 0.00084 0.00000 0.00043
O7 0.51563 0.75000 0.18120 0.50000 0.00703 0.01175 0.00537 0.00000 0.00161 0.00000 0.00842
0.00386 0.00027 0.00000 0.00023 0.00000 0.00104 0.00114 0.00099 0.00000 0.00083 0.00000 0.00044
O8 0.52442 0.25000 0.30826 0.50000 0.01450 0.00908 0.01259 0.00000 0.00990 0.00000 0.01063
0.00430 0.00029 0.00000 0.00025 0.00000 0.00119 0.00112 0.00112 0.00000 0.00096 0.00000 0.00047
O9 0.62878 0.25000 0.09932 0.50000 0.01440 0.01748 0.00435 0.00000 0.00534 0.00000 0.01161
0.00408 0.00028 0.00000 0.00023 0.00000 0.00125 0.00127 0.00100 0.00000 0.00091 0.00000 0.00049
O10 0.08232 0.25000 0.42823 0.50000 0.01004 0.00644 0.00693 0.00000 0.00671 0.00000 0.00673
0.00395 0.00026 0.00000 0.00023 0.00000 0.00109 0.00106 0.00100 0.00000 0.00085 0.00000 0.00042
H1 0.08279 0.25000 0.33660 0.50000 0.04236
0.00000 0.00000 0.00000 0.00000 0.00000 0.01416
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2938 (0.0023)
O3_$8 2.3250 (0.0017) 72.73 (0.06)
O3_$18 2.3249 (0.0017) 72.73 (0.06) 79.16 (0.08)
O1_$13 2.4572 (0.0016) 117.01 (0.06) 170.22 (0.06) 103.98 (0.05)
O1_$4 2.4572 (0.0016) 117.01 (0.06) 103.98 (0.05) 170.22 (0.06) 71.44 (0.07)
O5_$9 2.5449 (0.0022) 174.58 (0.07) 103.20 (0.06) 103.20 (0.06) 67.14 (0.05) 67.14 (0.05)
O6_$9 2.8504 (0.0023) 118.24 (0.07) 60.91 (0.05) 60.91 (0.05) 112.21 (0.05) 112.21 (0.05) 56.34 (0.06)
O9 2.9956 (0.0009) 73.44 (0.05) 130.72 (0.06) 57.09 (0.06) 56.63 (0.06) 123.07 (0.06) 107.59 (0.04) 107.89 (0.04)
O9_$8 2.9956 (0.0009) 73.44 (0.05) 57.09 (0.06) 130.72 (0.06) 123.07 (0.06) 56.63 (0.06) 107.59 (0.04) 107.89 (0.04)
Si2_$8 3.2558 (0.0006) 66.13 (0.03) 27.79 (0.04) 102.45 (0.05) 152.96 (0.04) 83.26 (0.04) 111.99 (0.03) 85.75 (0.03)
Si2 3.2558 (0.0006) 66.13 (0.03) 102.45 (0.05) 27.79 (0.04) 83.26 (0.04) 152.96 (0.04) 111.99 (0.03) 85.75 (0.03)
Si1_$4 3.3558 (0.0006) 93.75 (0.04) 159.86 (0.05) 82.61 (0.04) 27.91 (0.04) 95.41 (0.04) 89.20 (0.03) 116.54 (0.02)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2493 (0.0023)
O10_$6 2.5165 (0.0023) 115.75 (0.08)
O2_$6 2.5212 (0.0016) 143.29 (0.04) 68.01 (0.05)
O2_$16 2.5212 (0.0016) 143.29 (0.04) 68.01 (0.05) 73.31 (0.07)
O3_$8 2.6418 (0.0017) 67.56 (0.06) 60.27 (0.05) 87.13 (0.05) 128.28 (0.06)
O3_$18 2.6418 (0.0017) 67.56 (0.06) 60.27 (0.05) 128.28 (0.06) 87.13 (0.05) 68.21 (0.07)
O2_$18 2.7905 (0.0017) 82.50 (0.06) 147.57 (0.04) 114.17 (0.04) 81.41 (0.05) 148.73 (0.05) 109.27 (0.05)
O2_$8 2.7905 (0.0016) 82.50 (0.06) 147.57 (0.04) 81.41 (0.05) 114.17 (0.04) 109.27 (0.05) 148.73 (0.05) 55.80 (0.07)
O8 3.0155 (0.0009) 69.87 (0.04) 104.52 (0.05) 146.69 (0.06) 73.90 (0.05) 118.29 (0.06) 55.15 (0.05) 54.59 (0.05)
O8_$8 3.0155 (0.0009) 69.87 (0.04) 104.52 (0.05) 73.90 (0.05) 146.69 (0.06) 55.15 (0.05) 118.29 (0.06) 107.03 (0.06)
Fe3_$6 3.2814 (0.0010) 175.37 (0.06) 68.87 (0.05) 37.18 (0.04) 37.18 (0.04) 116.09 (0.04) 116.09 (0.04) 93.42 (0.04)
Al3_$6 3.2814 (0.0010) 175.37 (0.06) 68.87 (0.05) 37.18 (0.04) 37.18 (0.04) 116.09 (0.04) 116.09 (0.04) 93.42 (0.04)
Ca2 - O7 O10_$6 O2_$6 O2_$16 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5663 (0.0023)
O9_$4 1.6355 (0.0024) 106.87 (0.12)
O1_$18 1.6509 (0.0016) 111.95 (0.07) 106.28 (0.07)
O1_$8 1.6509 (0.0016) 111.95 (0.07) 106.28 (0.07) 112.96 (0.12)
Ca1_$4 3.3558 (0.0006) 115.12 (0.04) 63.12 (0.03) 44.16 (0.06) 132.79 (0.07)
Ca1_$5 3.3558 (0.0006) 115.12 (0.04) 63.12 (0.03) 132.79 (0.07) 44.16 (0.06) 113.78 (0.03)
Ca1 3.3962 (0.0013) 34.90 (0.09) 71.97 (0.08) 122.62 (0.06) 122.62 (0.06) 98.72 (0.02) 98.72 (0.02)
Ca2 3.5298 (0.0013) 26.98 (0.09) 133.85 (0.09) 98.56 (0.06) 98.56 (0.06) 122.30 (0.02) 122.30 (0.02) 61.88 (0.03)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5892 (0.0025)
O3_$18 1.6165 (0.0017) 110.84 (0.08)
O3 1.6165 (0.0017) 110.84 (0.08) 110.66 (0.12)
O9 1.6345 (0.0023) 110.79 (0.13) 106.78 (0.08) 106.78 (0.08)
Ca1_$2 3.2558 (0.0006) 115.23 (0.03) 132.72 (0.07) 42.12 (0.06) 66.18 (0.03)
Ca1 3.2558 (0.0006) 115.23 (0.03) 42.12 (0.06) 132.72 (0.07) 66.18 (0.03) 119.39 (0.04)
Ca2 3.4043 (0.0007) 62.35 (0.04) 48.98 (0.06) 134.58 (0.07) 117.68 (0.04) 175.79 (0.03) 64.63 (0.02)
Ca2_$2 3.4043 (0.0007) 62.35 (0.04) 134.58 (0.07) 48.98 (0.06) 117.68 (0.04) 64.63 (0.02) 175.79 (0.03) 111.31 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6233 (0.0017)
O2_$18 1.6233 (0.0017) 107.09 (0.12)
O6 1.6398 (0.0023) 112.47 (0.07) 112.47 (0.07)
O5 1.6657 (0.0022) 111.66 (0.07) 111.66 (0.07) 101.58 (0.12)
Ca1_$3 3.4189 (0.0013) 126.21 (0.06) 126.21 (0.06) 56.10 (0.08) 45.47 (0.08)
Ca2 3.4277 (0.0013) 53.64 (0.06) 53.64 (0.06) 133.85 (0.09) 124.58 (0.09) 170.05 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8436 (0.0013)
O4_$17 1.8436 (0.0013) 180.00 (0.15)
O1 1.9360 (0.0014) 86.37 (0.08) 93.63 (0.08)
O1_$17 1.9360 (0.0014) 93.63 (0.08) 86.37 (0.08) 180.00 (0.09)
O5_$20 1.9564 (0.0014) 84.23 (0.07) 95.77 (0.07) 90.60 (0.08) 89.40 (0.08)
O5_$2 1.9564 (0.0014) 95.77 (0.07) 84.23 (0.07) 89.40 (0.08) 90.60 (0.08) 180.00 (0.10)
Al1_$12 2.8109 (0.0003) 40.33 (0.05) 139.67 (0.05) 90.86 (0.05) 89.14 (0.05) 44.08 (0.04) 135.92 (0.04)
Al1_$11 2.8109 (0.0003) 139.67 (0.05) 40.33 (0.05) 89.14 (0.05) 90.86 (0.05) 135.92 (0.04) 44.08 (0.04) 180.00
Fe3 2.9732 (0.0007) 39.08 (0.07) 140.92 (0.07) 48.25 (0.05) 131.75 (0.05) 93.20 (0.05) 86.80 (0.05) 61.79 (0.01)
Al3 2.9732 (0.0007) 39.08 (0.07) 140.92 (0.07) 48.25 (0.05) 131.75 (0.05) 93.20 (0.05) 86.80 (0.05) 61.79 (0.01)
Al3_$17 2.9732 (0.0007) 140.92 (0.07) 39.08 (0.07) 131.75 (0.05) 48.25 (0.05) 86.80 (0.05) 93.20 (0.05) 118.21 (0.01)
Fe3_$17 2.9732 (0.0007) 140.92 (0.07) 39.08 (0.07) 131.75 (0.05) 48.25 (0.05) 86.80 (0.05) 93.20 (0.05) 118.21 (0.01)
Al1 - O4 O4_$17 O1 O1_$17 O5_$20 O5_$2 Al1_$12
Al2 - Distance Angles
O3_$3 1.8516 (0.0015)
O3_$19 1.8516 (0.0015) 180.00
O10 1.8700 (0.0014) 91.71 (0.08) 88.29 (0.08)
O10_$22 1.8700 (0.0014) 88.29 (0.08) 91.71 (0.08) 180.00
O6_$2 1.9245 (0.0015) 89.63 (0.08) 90.37 (0.08) 95.91 (0.07) 84.09 (0.07)
O6_$21 1.9245 (0.0015) 90.37 (0.08) 89.63 (0.08) 84.09 (0.07) 95.91 (0.07) 180.00 (0.11)
Al2_$14 2.8109 (0.0003) 92.35 (0.05) 87.65 (0.05) 138.73 (0.05) 41.27 (0.05) 43.09 (0.05) 136.91 (0.05)
Al2_$15 2.8109 (0.0003) 87.65 (0.05) 92.35 (0.05) 41.27 (0.05) 138.73 (0.05) 136.91 (0.05) 43.09 (0.05) 180.00
Ca2_$1 3.5352 (0.0008) 46.89 (0.05) 133.11 (0.05) 136.95 (0.06) 43.05 (0.06) 95.09 (0.06) 84.91 (0.06) 66.57 (0.01)
Ca2_$6 3.5352 (0.0008) 133.11 (0.05) 46.89 (0.05) 43.05 (0.06) 136.95 (0.06) 84.91 (0.06) 95.09 (0.06) 113.43 (0.01)
Ca1_$6 3.5439 (0.0008) 143.74 (0.05) 36.26 (0.05) 85.34 (0.06) 94.66 (0.06) 126.63 (0.06) 53.37 (0.06) 113.36 (0.01)
Ca1_$1 3.5439 (0.0008) 36.26 (0.05) 143.74 (0.05) 94.66 (0.06) 85.34 (0.06) 53.37 (0.06) 126.63 (0.06) 66.64 (0.01)
Al2 - O3_$3 O3_$19 O10 O10_$22 O6_$2 O6_$21 Al2_$14
Al3 - Distance Angles
O8 1.8541 (0.0024)
O4 1.9310 (0.0022) 178.14 (0.10)
O2_$18 1.9852 (0.0016) 88.06 (0.06) 93.15 (0.06)
O2 1.9852 (0.0016) 88.06 (0.06) 93.15 (0.06) 98.62 (0.09)
O1 2.2185 (0.0016) 101.80 (0.07) 76.81 (0.06) 167.35 (0.06) 89.72 (0.06)
O1_$18 2.2185 (0.0016) 101.80 (0.07) 76.81 (0.06) 89.72 (0.06) 167.35 (0.06) 80.57 (0.08)
Al1 2.9732 (0.0007) 141.82 (0.05) 37.00 (0.04) 130.12 (0.05) 85.84 (0.04) 40.62 (0.04) 81.50 (0.04)
Al1_$12 2.9732 (0.0007) 141.82 (0.05) 37.00 (0.04) 85.84 (0.04) 130.12 (0.05) 81.50 (0.04) 40.62 (0.04) 56.42 (0.01)
Ca2_$6 3.2814 (0.0010) 76.52 (0.07) 105.34 (0.07) 50.13 (0.05) 50.13 (0.05) 139.67 (0.04) 139.67 (0.04) 124.79 (0.02)
Ca1_$4 3.6414 (0.0009) 95.71 (0.07) 82.43 (0.07) 130.64 (0.05) 130.64 (0.05) 41.27 (0.04) 41.27 (0.04) 61.67 (0.02)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8541 (0.0024)
O4 1.9310 (0.0022) 178.14 (0.10)
O2_$18 1.9852 (0.0016) 88.06 (0.06) 93.15 (0.06)
O2 1.9852 (0.0016) 88.06 (0.06) 93.15 (0.06) 98.62 (0.09)
O1 2.2185 (0.0016) 101.80 (0.07) 76.81 (0.06) 167.35 (0.06) 89.72 (0.06)
O1_$18 2.2185 (0.0016) 101.80 (0.07) 76.81 (0.06) 89.72 (0.06) 167.35 (0.06) 80.57 (0.08)
Al1 2.9732 (0.0007) 141.82 (0.05) 37.00 (0.04) 130.12 (0.05) 85.84 (0.04) 40.62 (0.04) 81.50 (0.04)
Al1_$12 2.9732 (0.0007) 141.82 (0.05) 37.00 (0.04) 85.84 (0.04) 130.12 (0.05) 81.50 (0.04) 40.62 (0.04) 56.42 (0.01)
Ca2_$6 3.2814 (0.0010) 76.52 (0.07) 105.34 (0.07) 50.13 (0.05) 50.13 (0.05) 139.67 (0.04) 139.67 (0.04) 124.79 (0.02)
Ca1_$4 3.6414 (0.0009) 95.71 (0.07) 82.43 (0.07) 130.64 (0.05) 130.64 (0.05) 41.27 (0.04) 41.27 (0.04) 61.67 (0.02)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
------
Epidote 120 K
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Ca1 0.75765 0.75000 0.15173 0.50000 0.00915 0.00860 0.00614 0.00000 0.00449 0.00000 0.00754
0.00124 0.00009 0.00000 0.00007 0.00000 0.00032 0.00032 0.00027 0.00000 0.00024 0.00000 0.00013
Ca2 0.60610 0.75000 0.42495 0.50000 0.00825 0.01280 0.00561 0.00000 0.00277 0.00000 0.00895
0.00122 0.00009 0.00000 0.00007 0.00000 0.00031 0.00035 0.00028 0.00000 0.00024 0.00000 0.00014
Si1 0.33991 0.75000 0.04819 0.50000 0.00664 0.00737 0.00394 0.00000 0.00234 0.00000 0.00595
0.00166 0.00012 0.00000 0.00009 0.00000 0.00043 0.00047 0.00038 0.00000 0.00032 0.00000 0.00018
Si2 0.68391 0.25000 0.27505 0.50000 0.00667 0.00659 0.00479 0.00000 0.00266 0.00000 0.00594
0.00169 0.00012 0.00000 0.00010 0.00000 0.00042 0.00045 0.00037 0.00000 0.00032 0.00000 0.00018
Si3 0.18382 0.75000 0.31835 0.50000 0.00534 0.00722 0.00429 0.00000 0.00218 0.00000 0.00557
0.00161 0.00011 0.00000 0.00009 0.00000 0.00042 0.00046 0.00038 0.00000 0.00033 0.00000 0.00018
Al1 0.00000 0.00000 0.00000 0.50000 0.00526 0.00527 0.00370 0.00002 0.00165 0.00005 0.00484
0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00047 0.00040 0.00034 0.00034 0.00037 0.00019
Al2 0.00000 0.00000 0.50000 0.50000 0.00649 0.00608 0.00574 -0.00006 0.00325 -0.00025 0.00588
0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00048 0.00042 0.00035 0.00036 0.00038 0.00019
Al3 0.29337 0.25000 0.22384 0.14923 0.00613 0.00674 0.00332 0.00000 0.00199 0.00000 0.00541
0.00100 0.00007 0.00000 0.00006 0.00217 0.00030 0.00030 0.00025 0.00000 0.00020 0.00000 0.00016
Fe3 0.29337 0.25000 0.22384 0.35077 0.00613 0.00674 0.00332 0.00000 0.00199 0.00000 0.00541
0.00100 0.00007 0.00000 0.00006 0.00217 0.00030 0.00030 0.00025 0.00000 0.00020 0.00000 0.00016
O1 0.23397 -0.00514 0.04164 1.00000 0.00676 0.00694 0.00763 -0.00076 0.00308 0.00003 0.00711
0.00312 0.00018 0.00028 0.00016 0.00000 0.00076 0.00075 0.00070 0.00059 0.00059 0.00066 0.00031
O2 0.30359 -0.01805 0.35494 1.00000 0.00743 0.01029 0.00608 -0.00053 0.00287 -0.00008 0.00794
0.00317 0.00019 0.00030 0.00016 0.00000 0.00076 0.00083 0.00067 0.00058 0.00059 0.00062 0.00032
O3 0.79442 0.01400 0.33964 1.00000 0.00678 0.00781 0.00755 -0.00016 0.00085 -0.00003 0.00815
0.00324 0.00019 0.00030 0.00016 0.00000 0.00074 0.00080 0.00068 0.00058 0.00059 0.00062 0.00031
O4 0.05226 0.25000 0.12990 0.50000 0.00650 0.00604 0.00568 0.00000 0.00154 0.00000 0.00645
0.00379 0.00027 0.00000 0.00022 0.00000 0.00110 0.00113 0.00098 0.00000 0.00086 0.00000 0.00044
O5 0.04107 0.75000 0.14552 0.50000 0.00542 0.00766 0.00445 0.00000 0.00152 0.00000 0.00605
0.00380 0.00027 0.00000 0.00022 0.00000 0.00107 0.00114 0.00092 0.00000 0.00082 0.00000 0.00043
O6 0.06707 0.75000 0.40680 0.50000 0.00675 0.00777 0.00618 0.00000 0.00322 0.00000 0.00674
0.00388 0.00027 0.00000 0.00022 0.00000 0.00110 0.00113 0.00097 0.00000 0.00083 0.00000 0.00044
O7 0.51507 0.75000 0.18100 0.50000 0.00758 0.00961 0.00820 0.00000 0.00427 0.00000 0.00815
0.00398 0.00028 0.00000 0.00023 0.00000 0.00112 0.00118 0.00103 0.00000 0.00089 0.00000 0.00045
O8 0.52434 0.25000 0.30809 0.50000 0.01209 0.01175 0.01074 0.00000 0.00722 0.00000 0.01071
0.00429 0.00030 0.00000 0.00024 0.00000 0.00123 0.00123 0.00108 0.00000 0.00095 0.00000 0.00049
O9 0.62842 0.25000 0.09888 0.50000 0.01383 0.01376 0.00707 0.00000 0.00576 0.00000 0.01110
0.00415 0.00029 0.00000 0.00023 0.00000 0.00131 0.00126 0.00101 0.00000 0.00095 0.00000 0.00050
O10 0.08270 0.25000 0.42846 0.50000 0.00839 0.00858 0.00692 0.00000 0.00538 0.00000 0.00723
0.00399 0.00028 0.00000 0.00023 0.00000 0.00113 0.00116 0.00099 0.00000 0.00086 0.00000 0.00045
H1 0.06938 0.25000 0.33164 0.50000 0.02660
0.00000 0.00000 0.00000 0.00000 0.00000 0.01230
Bond lengths and angles
Ca1 - Distance Angles
O7 2.2994 (0.0024)
O3_$8 2.3305 (0.0017) 72.87 (0.06)
O3_$18 2.3305 (0.0017) 72.87 (0.06) 79.46 (0.08)
O1_$13 2.4610 (0.0016) 116.93 (0.06) 170.16 (0.06) 103.74 (0.06)
O1_$4 2.4610 (0.0016) 116.93 (0.06) 103.74 (0.06) 170.16 (0.06) 71.60 (0.07)
O5_$9 2.5473 (0.0024) 174.57 (0.07) 103.06 (0.06) 103.06 (0.06) 67.22 (0.05) 67.22 (0.05)
O6_$9 2.8609 (0.0023) 118.38 (0.07) 60.98 (0.05) 60.98 (0.05) 112.13 (0.05) 112.13 (0.05) 56.20 (0.06)
O9 3.0067 (0.0009) 73.45 (0.05) 130.92 (0.06) 57.02 (0.06) 56.52 (0.06) 123.10 (0.06) 107.59 (0.05) 107.93 (0.04)
O9_$8 3.0067 (0.0009) 73.45 (0.05) 57.02 (0.06) 130.92 (0.06) 123.10 (0.06) 56.52 (0.06) 107.59 (0.05) 107.93 (0.04)
Si2_$8 3.2645 (0.0007) 66.25 (0.03) 27.71 (0.04) 102.67 (0.05) 152.98 (0.04) 83.10 (0.04) 111.86 (0.03) 85.75 (0.03)
Si2 3.2645 (0.0007) 66.25 (0.03) 102.67 (0.05) 27.71 (0.04) 83.10 (0.04) 152.98 (0.04) 111.86 (0.03) 85.75 (0.03)
Si1_$4 3.3654 (0.0007) 93.65 (0.04) 159.93 (0.05) 82.40 (0.04) 27.93 (0.04) 95.58 (0.04) 89.30 (0.03) 116.50 (0.03)
Ca1 - O7 O3_$8 O3_$18 O1_$13 O1_$4 O5_$9 O6_$9
Ca2 - Distance Angles
O7 2.2528 (0.0023)
O10_$6 2.5201 (0.0024) 115.92 (0.08)
O2_$6 2.5282 (0.0017) 143.21 (0.04) 67.93 (0.06)
O2_$16 2.5282 (0.0017) 143.21 (0.04) 67.93 (0.06) 73.48 (0.08)
O3_$8 2.6479 (0.0018) 67.71 (0.06) 60.33 (0.05) 86.91 (0.05) 128.26 (0.06)
O3_$18 2.6479 (0.0018) 67.71 (0.06) 60.33 (0.05) 128.26 (0.06) 86.91 (0.05) 68.46 (0.08)
O2_$18 2.7960 (0.0017) 82.29 (0.06) 147.59 (0.04) 114.36 (0.04) 81.51 (0.05) 148.67 (0.05) 109.12 (0.05)
O2_$8 2.7960 (0.0017) 82.29 (0.06) 147.59 (0.04) 81.51 (0.05) 114.36 (0.04) 109.12 (0.05) 148.67 (0.05) 55.82 (0.07)
O8 3.0261 (0.0009) 69.87 (0.04) 104.52 (0.05) 146.78 (0.06) 73.81 (0.05) 118.41 (0.06) 55.03 (0.06) 54.56 (0.06)
O8_$8 3.0261 (0.0009) 69.87 (0.04) 104.52 (0.05) 73.81 (0.05) 146.78 (0.06) 55.03 (0.06) 118.41 (0.06) 107.03 (0.06)
Fe3_$6 3.2844 (0.0010) 175.29 (0.07) 68.79 (0.06) 37.27 (0.04) 37.27 (0.04) 115.99 (0.04) 115.99 (0.04) 93.55 (0.04)
Al3_$6 3.2844 (0.0010) 175.29 (0.07) 68.79 (0.06) 37.27 (0.04) 37.27 (0.04) 115.99 (0.04) 115.99 (0.04) 93.55 (0.04)
Ca2 - O7 O10_$6 O2_$6 O2_$16 O3_$8 O3_$18 O2_$18
Si1 - Distance Angles
O7 1.5648 (0.0024)
O9_$4 1.6333 (0.0024) 106.90 (0.13)
O1_$18 1.6574 (0.0017) 111.95 (0.07) 106.28 (0.07)
O1_$8 1.6574 (0.0017) 111.95 (0.07) 106.28 (0.07) 112.94 (0.12)
Ca1_$4 3.3654 (0.0007) 115.13 (0.04) 63.22 (0.03) 44.06 (0.06) 132.77 (0.07)
Ca1_$5 3.3654 (0.0007) 115.13 (0.04) 63.22 (0.03) 132.77 (0.07) 44.06 (0.06) 113.92 (0.03)
Ca1 3.4003 (0.0014) 34.94 (0.09) 71.97 (0.09) 122.64 (0.06) 122.64 (0.06) 98.77 (0.02) 98.77 (0.02)
Ca2 3.5346 (0.0014) 26.88 (0.09) 133.78 (0.09) 98.61 (0.06) 98.61 (0.06) 122.24 (0.02) 122.24 (0.02) 61.82 (0.03)
Si1 - O7 O9_$4 O1_$18 O1_$8 Ca1_$4 Ca1_$5 Ca1
Si2 - Distance Angles
O8 1.5912 (0.0026)
O3_$18 1.6179 (0.0017) 110.87 (0.08)
O3 1.6179 (0.0017) 110.87 (0.08) 110.78 (0.12)
O9 1.6394 (0.0023) 110.50 (0.13) 106.84 (0.08) 106.84 (0.08)
Ca1_$2 3.2645 (0.0007) 115.09 (0.03) 132.84 (0.07) 42.06 (0.06) 66.28 (0.03)
Ca1 3.2645 (0.0007) 115.09 (0.03) 42.06 (0.06) 132.84 (0.07) 66.28 (0.03) 119.58 (0.04)
Ca2 3.4136 (0.0008) 62.43 (0.04) 48.91 (0.06) 134.68 (0.07) 117.55 (0.04) 175.79 (0.03) 64.46 (0.02)
Ca2_$2 3.4136 (0.0008) 62.43 (0.04) 134.68 (0.07) 48.91 (0.06) 117.55 (0.04) 64.46 (0.02) 175.79 (0.03) 111.47 (0.03)
Si2 - O8 O3_$18 O3 O9 Ca1_$2 Ca1 Ca2
Si3 - Distance Angles
O2_$8 1.6268 (0.0017)
O2_$18 1.6268 (0.0017) 107.12 (0.12)
O6 1.6371 (0.0024) 112.41 (0.08) 112.41 (0.08)
O5 1.6692 (0.0022) 111.69 (0.07) 111.69 (0.07) 101.60 (0.12)
Ca1_$3 3.4264 (0.0014) 126.20 (0.06) 126.20 (0.06) 56.24 (0.08) 45.36 (0.08)
Ca2 3.4342 (0.0014) 53.65 (0.06) 53.65 (0.06) 133.72 (0.09) 124.69 (0.09) 170.05 (0.03)
Si3 - O2_$8 O2_$18 O6 O5 Ca1_$3
Al1 - Distance Angles
O4 1.8496 (0.0013)
O4_$17 1.8496 (0.0013) 180.00 (0.15)
O1 1.9378 (0.0015) 86.37 (0.08) 93.63 (0.08)
O1_$17 1.9378 (0.0015) 93.63 (0.08) 86.37 (0.08) 180.00 (0.09)
O5_$2 1.9607 (0.0014) 95.87 (0.07) 84.13 (0.07) 89.31 (0.08) 90.69 (0.08)
O5_$20 1.9607 (0.0014) 84.13 (0.07) 95.87 (0.07) 90.69 (0.08) 89.31 (0.08) 180.00 (0.10)
Al1_$12 2.8212 (0.0003) 40.30 (0.05) 139.70 (0.05) 90.86 (0.05) 89.14 (0.05) 136.01 (0.04) 43.99 (0.04)
Al1_$11 2.8212 (0.0003) 139.70 (0.05) 40.30 (0.05) 89.14 (0.05) 90.86 (0.05) 43.99 (0.04) 136.01 (0.04) 180.00
Fe3 2.9818 (0.0008) 39.14 (0.07) 140.86 (0.07) 48.16 (0.05) 131.84 (0.05) 86.88 (0.05) 93.12 (0.05) 61.77 (0.01)
Al3_$17 2.9818 (0.0008) 140.86 (0.07) 39.14 (0.07) 131.84 (0.05) 48.16 (0.05) 93.12 (0.05) 86.88 (0.05) 118.23 (0.01)
Fe3_$17 2.9818 (0.0008) 140.86 (0.07) 39.14 (0.07) 131.84 (0.05) 48.16 (0.05) 93.12 (0.05) 86.88 (0.05) 118.23 (0.01)
Al3 2.9818 (0.0008) 39.14 (0.07) 140.86 (0.07) 48.16 (0.05) 131.84 (0.05) 86.88 (0.05) 93.12 (0.05) 61.77 (0.01)
Al1 - O4 O4_$17 O1 O1_$17 O5_$2 O5_$20 Al1_$12
Al2 - Distance Angles
O3_$19 1.8586 (0.0016)
O3_$3 1.8586 (0.0016) 180.00
O10_$22 1.8746 (0.0015) 91.74 (0.08) 88.26 (0.08)
O10 1.8746 (0.0015) 88.26 (0.08) 91.74 (0.08) 180.00
O6_$21 1.9294 (0.0015) 89.76 (0.08) 90.24 (0.08) 96.06 (0.07) 83.94 (0.07)
O6_$2 1.9294 (0.0015) 90.24 (0.08) 89.76 (0.08) 83.94 (0.07) 96.06 (0.07) 180.00
Al2_$14 2.8212 (0.0003) 87.56 (0.05) 92.44 (0.05) 41.19 (0.05) 138.81 (0.05) 136.98 (0.05) 43.02 (0.05)
Al2_$15 2.8212 (0.0003) 92.44 (0.05) 87.56 (0.05) 138.81 (0.05) 41.19 (0.05) 43.02 (0.05) 136.98 (0.05) 180.00
Ca2_$6 3.5432 (0.0009) 46.91 (0.05) 133.09 (0.05) 137.01 (0.07) 42.99 (0.07) 95.03 (0.06) 84.97 (0.06) 113.46 (0.01)
Ca2_$1 3.5432 (0.0009) 133.09 (0.05) 46.91 (0.05) 42.99 (0.07) 137.01 (0.07) 84.97 (0.06) 95.03 (0.06) 66.54 (0.01)
Ca1_$6 3.5527 (0.0009) 36.29 (0.05) 143.71 (0.05) 94.86 (0.06) 85.14 (0.06) 53.48 (0.06) 126.52 (0.06) 113.39 (0.01)
Ca1_$1 3.5527 (0.0009) 143.71 (0.05) 36.29 (0.05) 85.14 (0.06) 94.86 (0.06) 126.52 (0.06) 53.48 (0.06) 66.61 (0.01)
Al2 - O3_$19 O3_$3 O10_$22 O10 O6_$21 O6_$2 Al2_$14
Al3 - Distance Angles
O8 1.8567 (0.0025)
O4 1.9384 (0.0023) 178.21 (0.10)
O2_$18 1.9909 (0.0017) 88.08 (0.07) 93.09 (0.06)
O2 1.9909 (0.0017) 88.08 (0.07) 93.09 (0.06) 98.87 (0.09)
O1 2.2220 (0.0016) 101.90 (0.07) 76.76 (0.06) 167.25 (0.06) 89.48 (0.06)
O1_$18 2.2220 (0.0016) 101.90 (0.07) 76.76 (0.06) 89.48 (0.06) 167.25 (0.06) 80.76 (0.08)
Al1 2.9818 (0.0008) 141.83 (0.05) 37.04 (0.04) 130.09 (0.05) 85.71 (0.05) 40.52 (0.04) 81.53 (0.04)
Al1_$12 2.9818 (0.0008) 141.83 (0.05) 37.04 (0.04) 85.71 (0.05) 130.09 (0.05) 81.53 (0.04) 40.52 (0.04) 56.47 (0.02)
Ca2_$6 3.2844 (0.0010) 76.44 (0.07) 105.35 (0.07) 50.27 (0.05) 50.27 (0.05) 139.57 (0.04) 139.57 (0.04) 124.82 (0.02)
Ca1_$4 3.6419 (0.0010) 95.78 (0.07) 82.42 (0.07) 130.50 (0.05) 130.50 (0.05) 41.38 (0.04) 41.38 (0.04) 61.65 (0.02)
Al3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
Fe3 - Distance Angles
O8 1.8567 (0.0025)
O4 1.9384 (0.0023) 178.21 (0.10)
O2_$18 1.9909 (0.0017) 88.08 (0.07) 93.09 (0.06)
O2 1.9909 (0.0017) 88.08 (0.07) 93.09 (0.06) 98.87 (0.09)
O1 2.2220 (0.0016) 101.90 (0.07) 76.76 (0.06) 167.25 (0.06) 89.48 (0.06)
O1_$18 2.2220 (0.0016) 101.90 (0.07) 76.76 (0.06) 89.48 (0.06) 167.25 (0.06) 80.76 (0.08)
Al1 2.9818 (0.0008) 141.83 (0.05) 37.04 (0.04) 130.09 (0.05) 85.71 (0.05) 40.52 (0.04) 81.53 (0.04)
Al1_$12 2.9818 (0.0008) 141.83 (0.05) 37.04 (0.04) 85.71 (0.05) 130.09 (0.05) 81.53 (0.04) 40.52 (0.04) 56.47 (0.02)
Ca2_$6 3.2844 (0.0010) 76.44 (0.07) 105.35 (0.07) 50.27 (0.05) 50.27 (0.05) 139.57 (0.04) 139.57 (0.04) 124.82 (0.02)
Ca1_$4 3.6419 (0.0010) 95.78 (0.07) 82.42 (0.07) 130.50 (0.05) 130.50 (0.05) 41.38 (0.04) 41.38 (0.04) 61.65 (0.02)
Fe3 - O8 O4 O2_$18 O2 O1 O1_$18 Al1
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