Supplementary information for publication
Crystal chemistry of the voltaite group: solid solutions, Mössbauer and infrared spectra, and anomalous anisotropy
by Majzlan et al.
Submitted to Mineralogy and Petrology (Zemann issue)
Table S0. Crystal data, data collection information and refinement details for synthetic voltaites.
Crystal data / Cd100 / Fe100 / Mg100 / Mn100 / NH4-Fe / NH4-Mn / Fe100A / Zn100Formula weight / 2294.87 / 2016.89 / 1843.36 / 2011.43 / 1966.71 / 1966.71 / 2016.89 / 2074.01
Space group, Z / Fd3c, 16
a (Å) / 27.425(3) / 27.174(3) / 27.0188(3) / 27.270(3) / 27.239(3) / 27.394(3) / 27.166(3) / 27.0276(3)
V (Å3) / 20628(4) / 20066(4) / 19724.1(4) / 20280(4) / 20210(4) / 20557(4) / 20048(4) / 19743.4(4)
F (000),
ρcalc (g/cm3) / 17778,
2.956 / 16048, 2.670 / 14816, 2.483 / 15952,
2.635 / 15664,
2.585 / 15664,
2.542 / 16048,
2.673 / 16432,
2.791
µ (mm-1) / 3.653 / 3.093 / 1.663 / 2.838 / 2.908 / 2.859 / 3.096 / 4.296
Crystal dimens. / maximum size of 100 µm
Data Collection
Diffractometer / NONIUS KAPPA APEX II
λ (MoKα) (Å), T (K) / 0.71073, 120
Crystal-detector dist. (mm) / 31 / 33.2 / 40 / 31 / 31 / 31 / 31 / 31
Collection mode, 2θmax (°) / sphere, 54.96
Rotation axis, width (°) / φ, ω, 1
Total no. of frames / 304 / 322 / 414 / 304 / 304 / 304 / 304 / 151
Collect. time per degree (s) / 17 / 32
h, k, l ranges / -35/35,
-25/25,
-24/24 / -35/35,
-24/24,
-23/23 / -35/35,
-31/35,
-32/35 / -35/35,
-25/25,
-23/24 / -35/35,
-25/25,
-23/23 / -35/35,
-25/25,
-24/24 / -35/35,
-24/24,
-23/23 / -35/29,
-35/34,
-35/32
Total reflections measured / 3502 / 3372 / 29779 / 3422 / 3411 / 3484 / 3380 / 27386
Unique reflections / 994
(Rint 1.80%) / 959
(Rint 1.88%) / 950
(Rint 6.21%) / 974
(Rint 2.56%) / 969
(Rint 1.67%) / 989
(Rint 1.99%) / 961
(Rint 2.41%) / 947
(Rint 8.31%)
Refinement
Refinement on / F2
No. of refined parameters / 88 / 97 / 101 / 97 / 97 / 97 / 84 / 97
R1(F), wR2(F2) all / 2.31, 4.80 / 2.01, 4.95 / 3.70, 9.87 / 2.73, 6.61 / 2.19, 5.54 / 2.77, 7.00 / 2.32, 5.25 / 3.56,
9.27
a, b* / 0.0117,
260.871 / 0.0185,
142.9081 / 0.0468,
238.7083 / 0.0242, 116.4005 / 0.0236, 127.3922 / 0.0277, 236.1312 / 0.016, 169.1452 / 0.0394, 380.9125
'Observed' refls.
[Fo > 4σ(Fo)] / 951 / 896 / 932 / 895 / 926 / 924 / 883 / 874
Extinction coefficient / 0.0000039(10) / 0.000006(4) / 0.000009(5) / 0.0000027(19) / 0.000000(6) / 0.000000(2) / 0.0000035(13) / 0.0000002(2)
GooF / 1.167 / 1.129 / 1.208 / 1.287 / 1.175 / 1.138 / 1.149 / 1.206
(Δ/σ)max / 0.000 / 0.001 / 0.010 / 0.001 / 1.060 / 0.542 / 0.000 / 0.000
Δρmin, Δρmax (e/Å3) / -0.471, 0.762 / -0.324,
0.319 / -1.826,
0.367 / -0.542,
0.312 / -0.333,
0.396 / -0.550, 0.404 / -0.323, 0.347 / -1.097, 1.692
*w = 1/[(σ2(Fo2) + (a·P)2 + b·P]; P = [max(0, Fo2) + 2·Fo2]
Table S0. continued
Crystal data / Fe80Mg20 / Fe60Mg40 / Fe40Mg60 / Fe20Mg80 / Fe80Zn20 / Fe60Zn40 / Fe40Zn60 / Fe20Zn80Formula weight / 1985.86 / 1963.89 / 1935.74 / 1897.41 / 2021.36 / 2024.57 / 2037.59 / 2030.09
Space group, Z / Fd3c, 16
a (Å) / 27.1525(3) / 27.1275(5) / 27.1050(4) / 27.0884(3) / 27.151(3) / 27.133(3) / 27.108(3) / 27.090(3)
V (Å3) / 20018.4(4) / 19963.2(6) / 19913.5(5) / 19877.0(4) / 20015(4) / 19974(4) / 19919(4) / 19882(4)
F (000),
ρcalc (g/cm3) / 15828, 2.839 / 15672, 2.614 / 15472, 2.583 / 15199, 2.536 / 16081, 2.683 / 16105, 2.693 / 16202, 2.718 / 16146, 2.713
µ (mm-1) / 2.636 / 2.661 / 2.429 / 2.109 / 3.123 / 3.146 / 3.220 / 3.188
Crystal dimens. / maximum size of 100 µm
Data Collection
Diffractometer / NONIUS KAPPA APEX II
λ (MoKα) (Å),
T (K) / 0.71073, 120
Crystal-detector dist. (mm) / 40 / 40 / 40 / 40 / 31 / 31 / 31 / 33.2
Collection mode, 2θmax (°) / sphere, 54.96
Rotation axis, width (°) / φ, ω, 1 / φ, ω, 2 / φ, ω, 1 / φ, ω, 1 / φ, ω, 1 / φ, ω, 2 / φ, ω, 1 / φ, ω, 1
Total no. of frames / 287 / 143 / 287 / 287 / 304 / 151 / 304 / 322
Collect. time per degree (s) / 17 / 32 / 17 / 17 / 27 / 32 / 17 / 17
h, k, l ranges / -35/23,
-35/32,
-35/33 / -33/35,
-22/35,
-35/35 / -24/35,
-35/35,
-25/35 / -29/35,
-35/34,
-31/35 / -35/35,
-24/24,
-23/23 / -35/35,
-24/24,
-23/23 / -35/35,
-24/24,
-23/23 / -35/35,
-24/24,
-23/23
Total reflections measured / 23318 / 23299 / 20566 / 23216 / 3375 / 3380 / 3369 / 3375
Unique reflections / 963
(Rint 6.34%) / 963
(Rint 8.38%) / 1025
(Rint 11.15%) / 959
(Rint 5.80%) / 959
(Rint 3.07%) / 962
(Rint 2.15%) / 958
(Rint 2.17%) / 961
(Rint 0.95%)
Refinement
Refinement on / F2
No. of refined parameters / 99 / 99 / 99 / 101 / 85 / 98 / 85 / 98
R1(F), wR2(F2) all / 2.38, 5.34 / 3.08, 6.,06 / 3.15, 7.64 / 2.46, 5.96 / 2.81, 5.78 / 2.22, 5.19 / 2.37, 5.47 / 1.88, 4.93
a, b* / 0.0189, 144.5745 / 0.0162,
194.8654 / 0.0321, 219.0821 / 0.0241, 122.6801 / 0.0169, 185.3378 / 0.0185, 133.3386 / 0.0195, 143.6276 / 0.0217, 111.9897
'Observed' refls.
[Fo > 4σ(Fo)] / 915 / 894 / 884 / 925 / 857 / 877 / 891 / 945
Extinction coefficient / 0.000005(2) / 0.0000077(17) / 0.0000005(3) / 0.000000(7) / 0.0000055(15) / 0.0000055(19) / 0.0000071(17) / 0.000042(6)
GooF / 1.157 / 1.209 / 1.078 / 1.179 / 1.184 / 1.172 / 1.193 / 1.170
(Δ/σ)max / 0.000 / 0.000 / 0.001 / 0.269 / 0.000 / 0.000 / 0.001 / 0.001
Δρmin, Δρmax (e/Å3) / -0.337, 0.301 / -0.468, 0,359 / -0.613, 0,424 / -0.341, 0.306 / -0.382, 0.308 / -0.387, 0.272 / -0.362, 0.346 / -0.360, 0.326
*w = 1/[(σ2(Fo2) + (a·P)2 + b·P]; P = [max(0, Fo2) + 2·Fo2]
Table S0. continued
Crystal data / Mg80Zn20 / Mg60Zn40 / Mg40Zn60 / Mg20Zn80Formula weight / 1908.95 / 1945.90 / 1978.91 / 2009.73
Space group, Z / Fd3c, 16
a (Å) / 27.036(3) / 27.042(3) / 27.036(3) / 27.033(3)
V (Å3) / 19762(4) / 19776(4) / 19763(4) / 19754(4)
F (000),
ρcalc (g/cm3) / 15274, 2.566 / 15533, 2.614 / 15765, 2.660 / 15981, 2.703
µ (mm-1) / 2.439 / 2.852 / 3.224 / 3.572
Crystal dimens. / maximum size of 100 µm
Data Collection
Diffractometer / NONIUS KAPPA APEX II
λ (MoKα) (Å), T (K) / 0.71073, 120
Crystal-detector dist. (mm) / 31
Collection mode, 2θmax (°) / sphere, 54.96
Rotation axis, width (°) / φ, ω, 1
Total no. of frames / 304
Collect. time per degree (s) / 17
h, k, l ranges / -35/35,
-24/24,
-23/23
Total reflections measured / 3330 / 3335 / 3332 / 3337
Unique reflections / 949
(Rint 2.12%) / 951
(Rint 2.12%) / 949
(Rint2.12%) / 952
(Rint 1.76%)
Refinement
Refinement on / F2
No. of refined parameters / 99
R1(F), wR2(F2) all / 2.80, 7.73 / 2.64, 7.84 / 2.43, 6.48 / 2.32, 5.83
a, b* / 0.0395, 148.8505 / 0.0482, 146.6784 / 0.0331, 120.1755 / 0.0262, 137.3349
'Observed' refls.
[Fo > 4σ(Fo)] / 882 / 910 / 902 / 908
Extinction coefficient / 0.000005(3) / 0.000026(11) / 0.000018(8) / 0.000015(6)
GooF / 1.138 / 1.063 / 1.136 / 1.145
(Δ/σ)max / 0.000 / 0.001 / 0.000 / 0.000
Δρmin, Δρmax (e/Å3) / -1.097, 0.544 / -1.031, 0.494 / -0.686, 0.359 / -0.413, 0.075
*w = 1/[(σ2(Fo2) + (a·P)2 + b·P]; P = [max(0, Fo2) + 2·Fo2]
Table S0. continued
Crystal data / Fe40Mg60_PertlikiteFormula weight / 1942.22
Space group, Z / I41/acd
a, c (Å) / 19.218(3), 27.174(5)
V (Å3) / 10036(3)
F (000), ρcalc (g/cm3) / 7760, 2.571
µ (mm-1) / 2.441
Absorption correction / SADABS, M86-Exx078 APEX2 User Manual, Madison: Bruker AXS Inc. (2006)
7 - 14
Crystal dimens. (mm3) / 0.06 x 0.04 x 0.02
Data Collection
Diffractometer / Bruker D8
λ (Mo-Kα) (Å), T (K) / 0.8000(1), 298
Crystal-detector dist. (mm) / 50
Collection mode, 2θmax (°) / Transmission, 67
Rotation axis, width (°) / Ω, 0.15
Total no. of frames / 3037
Collect. time per degree (s) / 13.3
h, k, l ranges / -25/16, -24/24,
-30/35
Total reflections measured / 29538
Unique reflections / 2963(Rint 4.29%)
Refinement
Refinement on / F2
No. of refined parameters / 299
R1(F), wR2(F2) all / 3.98, 10.98
a, b* / 0.0663, 6.9113
'Observed' refls. / 2879
Extinction coefficient / 0.0046(3)
GooF / 1.312
(Δ/σ)max / 0.022
Δρmin, Δρmax (e/Å3) / -1.163, 1.053
*w = 1/[(σ2(Fo2) + (a·P)2 + b·P]; P = [max(0, Fo2) + 2·Fo2]
Table S1. Crystallographic data for Fe100-voltaite.
space group Fd-3c
a27.174(3)
atomxyzUisoSOF
K11/41/41/40.0194(3)
Fe21/40.102098(1)-0.102098(1)0.00764(12)
Fe10000.00693(16)
Al11/81/81/80.0063(4)
S10.236611(18)0.275905(17)0.118146(17)0.00765(13)
O10.24954(5)0.24689(5)0.07374(5)0.0109(3)
O20.22321(6)0.32642(5)0.10363(5)0.0146(3)
O30.19391(6)0.25391(6)0.14259(6)0.0184(3)
O40.27885(5)0.27600(6)0.15206(5)0.0141(3)
OW50.18040(6)0.42220(6)0.12171(6)0.0150(3)
WAT10.1033(2)0.1785(2)0.0894(2)0.0082(12)0.22
WAT20.1031(2)0.0699(2)0.0882(2)0.0084(12)0.22
WAT30.1942(6)1/81/80.025(5)0.12
H10.1468(16) 0.3278(14) 0.0778(14)0.057(13)
H20.1050(11) 0.3046(11) 0.0793(11)0.031(8)
atomU11U22U33U23U13U12
K10.0194(3)0.0194(3)0.0194(3)0.0092(3)0.0092(3)0.0092(3)
Fe10.00693(16)0.00693(16)0.00693(16)0.00179(14)0.00179(14)0.00179(14)
Fe20.0076(2)0.00766(15)0.00766(15)-0.00093(14)-0.00028(1)-0.00028(1)
Al10.0063(4)0.0063(4)0.0063(4)0.0000.0000.000
S10.0087(2)0.0071(2)0.0071(2)-0.00030(16)0.00061(17)-0.00033(17)
O10.0118(7)0.0123(7)0.0086(6)-0.0034(5)-0.0022(5)0.0018(5)
O20.0217(8)0.0088(7)0.0134(7)0.0002(5)0.0010(6)0.0015(6)
O30.0180(8)0.0162(8)0.0212(8)-0.0006(6)0.0095(6)-0.0048(6)
O40.0132(7)0.0198(8)0.0094(7)-0.0040(6)-0.0019(6)0.0020(6)
OW50.0119(7)0.0205(8)0.0124(8)0.0000(7)0.0018(6)0.0024(6)
WAT10.011(3)0.007(3)0.007(3)0.001(3)0.001(3)0.002(2)
WAT20.015(3)0.007(3)0.003(3)0.001(3)-0.003(3)-0.003(2)
WAT30.001(8)0.049(14)0.026(11)-0.010(1)0.0000.000
Table S2. Crystallographic data for Mg100-voltaite.
spacegroupFd-3c
a27.0188(3)
atomxyzUisoSOF
K11/41/41/40.0292(5)
Mg21/40.10245(3)-0.10245(3)0.0064(3)0.831(3)
Fe21/40.10245(3)-0.10245(3)0.0064(3)0.169(3)
Fe10000.0096(3)0.743(4)
Mg10000.0096(3)0.257(4)
Al11/81/81/80.0060(6)
S10.23775(2)0.27594(2)0.11886(2)0.0082(2)
O10.24956(8)0.24652(8)0.07447(7)0.0119(4)
O20.22650(9)0.32733(8)0.10467(8)0.0158(5)
O30.19420(9)0.25563(8)0.14370(9)0.0201(5)
O40.28033(8)0.27439(9)0.15291(8)0.0170(5)
OW50.18124(9)0.42116(1)0.12122(1)0.0180(5)
WAT10.1030(4)0.1789(3)0.0886(3)0.0102(19)0.2
WAT20.1032(4)0.0704(4)0.0885(4)0.013(2)0.2
WAT30.1952(5)1/81/80.008(3)0.2
H10.143(3)0.339(3)0.078(3)0.10(3)
H20.105(3)0.310(3)0.083(2)0.08(2)
atomU11U22U33U23U13U12
K10.0292(5)0.0292(5)0.0292(5)0.0074(5)0.0074(5)0.0074(5)
Fe10.0096(3)0.0096(3)0.0096(3)0.0024(2)0.0024(2)0.0024(2)
Mg10.0096(3)0.0096(3)0.0096(3)0.0024(2)0.0024(2)0.0024(2)
Mg20.0075(5)0.0059(4)0.0059(4)-0.0009(4)-0.0005(3)-0.0005(3)
Fe20.0075(5)0.0059(4)0.0059(4)-0.0009(4)-0.0005(3)-0.0005(3)
Al10.0060(6)0.0060(6)0.0060(6)0.0000.0000.000
S10.0088(4)0.0080(3)0.0079(3)-0.0011(2)0.0001(2)-0.0001(2)
O10.0130(1)0.0123(1)0.0105(1)-0.0042(8)-0.0030(8)0.0023(7)
O20.0263(12)0.0099(1)0.0112(1)-0.0001(8)0.0023(8)-0.0001(9)
O30.0165(11)0.0176(11)0.0262(13)0.0008(9)0.0082(9)-0.0041(9)
O40.0135(11)0.0266(12)0.0109(1)-0.0044(9)-0.0027(8)0.0021(8)
OW50.0140(11)0.0250(12)0.0149(11)0.0011(9)0.0007(9)0.0040(9)
WAT10.014(5)0.009(5)0.007(4)0.004(4)-0.002(4)0.004(3)
WAT20.018(6)0.007(5)0.014(5)-0.002(4)-0.005(4)-0.002(4)
WAT30.000(6)0.016(7)0.009(7)-0.003(5)0.0000.000
Table S3. Crystallographic data for Zn100-voltaite.
spacegroupFd-3c
a27.0276(3)
atomxyzUisoSOF
K11/41/41/40.0197(5)
Zn21/40.103565(18)-0.103565(18)0.0124(2)
Fe10000.0046(3)
Al11/81/81/80.0052(7)
S10.23804(3)0.27522(3)0.11918(3)0.0076(2)
O10.24996(1)0.24552(1)0.07465(1)0.0116(5)
O20.22435(12)0.32581(11)0.10420(11)0.0161(6)
O30.19578(12)0.25400(12)0.14528(12)0.0213(7)
O40.28115(11)0.27610(12)0.15246(1)0.0159(6)
OW50.18107(12)0.42086(12)0.12231(13)0.0170(6)
WAT10.1042(7)0.1785(7)0.0892(8)0.017(4)0.15
WAT20.1026(8)0.0693(7)0.0894(8)0.018(4)0.15
WAT30.1942(3)1/81/80.0044(16)0.4
H10.149(3)0.323(3)0.075(3)0.05(2)
H20.103(3)0.320(3)0.081(3)0.07(3)
atomU11U22U33U23U13U12
K10.0197(5)0.0197(5)0.0197(5)0.0066(5)0.0066(5)0.0066(5)
Fe10.0046(3)0.0046(3)0.0046(3)0.0019(3)0.0019(3)0.0019(3)
Zn20.0123(3)0.0124(3)0.0124(3)-0.0004(2)0.00008(17)0.00008(17)
Al10.0052(7)0.0052(7)0.0052(7)0.0000.0000.000
S10.0081(4)0.0074(4)0.0073(4)-0.0011(3)0.0001(3)-0.0009(3)
O10.0130(13)0.0118(14)0.0098(12)-0.0040(1)-0.0035(1)0.0023(1)
O20.0265(17)0.0083(13)0.0136(14)-0.0001(11)-0.0012(12)0.0040(12)
O30.0184(16)0.0203(16)0.0253(17)-0.0011(13)0.0099(13)-0.0099(13)
O40.0114(14)0.0247(17)0.0114(14)-0.0049(12)-0.0019(11)0.0031(11)
OW50.0136(15)0.0257(17)0.0117(15)-0.0025(13)0.0003(12)0.0045(13)
WAT10.017(11)0.018(11)0.018(1)0.008(9)0.006(9)0.014(7)
WAT20.022(12)0.010(9)0.023(11)-0.004(9)0.008(9)-0.006(7)
WAT30.001(4)0.005(4)0.007(4)-0.004(4)0.0000.000
Table S4. Crystallographic data for Cd100-voltaite.
spacegroupFd-3c
a27.425(3)
atomxyzUisoSOF
K11/41/41/40.0211(3)
Fe21/40.105636(9)-0.105636(9)0.01439(12)0.384(3)
Cd21/40.105636(9)-0.105636(9)0.01439(12)0.616(3)
Fe10000.01182(16)0.610(3)
Cd10000.01182(16)0.390(3)
Al11/81/81/80.0118(5)
S10.23754(3)0.27262(3)0.12055(3)0.01796(17)
O10.24946(9)0.24174(9)0.07859(8)0.0322(5)
O20.22234(1)0.32141(9)0.10306(9)0.0377(6)
O30.19720(1)0.25261(11)0.14870(1)0.0435(7)
O40.28025(8)0.27722(9)0.15253(7)0.0279(5)
OW50.17853(1)0.42164(12)0.12270(11)0.0385(7)
WAT10.1003(7)0.1792(7)0.0870(8)0.024(5)0.1
WAT20.1023(7)0.0719(6)0.0905(7)0.015(4)0.1
WAT30.19365(17)1/81/80.0208(9)0.6
H10.146(2)0.320(2)0.073(2)0.08(2)
H20.105(3)0.304(3)0.076(3)0.18(4)
atomU11U22U33U23U13U12
K10.0211(3)0.0211(3)0.0211(3)0.0067(4)0.0067(4)0.0067(4)
Fe10.01182(16)0.01182(16)0.01182(16)0.00034(12)0.00034(12)0.00034(12)
Cd10.01182(16)0.01182(16)0.01182(16)0.00034(12)0.00034(12)0.00034(12)
Fe20.01364(18)0.01477(13)0.01477(13)-0.00028(13)-0.00131(9)-0.00131(9)
Cd20.01364(18)0.01477(13)0.01477(13)-0.00028(13)-0.00131(9)-0.00131(9)
S10.0182(4)0.0205(4)0.0153(3)0.0019(3)-0.0013(3)-0.0049(3)
Al10.0118(5)0.0118(5)0.0118(5)0.0000.0000.000
O10.0280(12)0.0396(15)0.0290(12)-0.0180(1)-0.0085(1)0.0014(1)
O20.0592(17)0.0294(13)0.0244(12)0.0076(1)-0.0021(12)0.0073(12)
O30.0370(15)0.0521(17)0.0414(15)0.0069(13)0.0068(12)-0.0240(13)
O40.0264(12)0.0365(13)0.0208(11)-0.0062(1)-0.0054(9)-0.0048(9)
OW50.0281(13)0.065(2)0.0222(13)-0.0082(14)0.0038(11)-0.0007(13)
Table S5. Crystallographic data for Mn100-voltaite.
spacegroupFd-3c
a27.270(3)
atomxyzUisoSOF
K11/41/41/40.0195(3)
Mn11/40.103652(14)-0.103652(14)0.01113(16)
Fe10000.0115(2)
Al11/81/81/80.0077(5)
S10.23755(2)0.27443(2)0.11974(2)0.01226(16)
O10.24945(7)0.24489(7)0.07617(6)0.0190(4)
O20.22398(8)0.32457(7)0.10423(7)0.0226(4)
O30.19580(8)0.25371(8)0.14608(8)0.0300(5)
O40.28015(7)0.27604(8)0.15264(6)0.0208(4)
OW50.17974(8)0.42187(9)0.12244(9)0.0262(5)
WAT10.1033(4)0.1794(4)0.0895(4)0.017(2)0.17
WAT20.1034(4)0.0697(4)0.0892(4)0.022(3)0.17
WAT30.1939(2)0.12500.12500.0059(12)0.33
H10.146(2)0.318(2)0.069(2)0.09(2)
H20.103(2)0.3102(19)0.077(2)0.08(2)
atomU11U22U33U23U13U12
K10.0195(3)0.0195(3)0.0195(3)0.0082(3)0.0082(3)0.0082(3)
Fe10.0115(2)0.0115(2)0.0115(2)0.00180(18)0.00180(18)0.00180(18)
Mn10.0116(3)0.01088(19)0.01088(19)-0.0003(2)-0.00075(14)-0.00075(14)
Al10.0077(5)0.0077(5)0.0077(5)0.0000.0000.000
S10.0137(3)0.0119(3)0.0112(3)0.0001(2)-0.0001(2)-0.0026(2)
O10.0208(1)0.0194(1)0.0168(9)-0.0063(7)-0.0060(7)0.0006(7)
O20.0352(12)0.0147(9)0.0180(9)0.0019(8)-0.0007(8)0.0012(8)
O30.0255(11)0.0289(11)0.0357(12)0.0039(9)0.0090(9)-0.0104(9)
O40.0201(1)0.0287(11)0.0137(9)-0.0036(8)-0.0035(7)-0.0010(8)
OW50.0204(11)0.0416(13)0.0165(11)-0.0040(11)0.0021(9)0.0025(9)
WAT10.018(6)0.015(5)0.017(6)0.006(5)0.004(5)0.004(4)
WAT20.013(5)0.021(6)0.032(7)-0.016(6)0.019(6)-0.010(4)
WAT30.004(3)0.008(3)0.006(3)0.001(3)0.0000.000
Table S6. Crystallographic data for NH4-Fe-voltaite.
spacegroupFd-3c
a27.239(3)
atomxyzUisoSOF
N11/41/41/40.0166(9)
Fe21/40.102011(1)-0.102011(1)0.00811(13)
Fe10000.00647(16)
Al11/81/81/80.0056(4)
S10.236561(18)0.276234(17)0.117519(17)0.00751(14)
O10.24951(5)0.24725(5)0.07325(5)0.0100(3)
O20.22303(6)0.32654(5)0.10326(5)0.0148(3)
O30.19402(6)0.25396(6)0.14178(6)0.0173(3)
O40.27891(5)0.27668(6)0.15102(5)0.0144(3)
OW50.18069(6)0.42253(6)0.12145(7)0.0149(3)
WAT10.1032(2)0.1788(2)0.0892(2)0.0074(11)0.23
WAT20.1031(2)0.0702(2)0.0885(2)0.0085(11)0.23
WAT30.1939(1)1/81/80.032(8)0.08
H10.1449(16)0.3264(16)0.0760(17)0.062(15)
H20.1051(14)0.3055(15)0.0794(14)0.053(12)
atomU11U22U33U23U13U12
N10.0166(9)0.0166(9)0.0166(9)0.0058(11)0.0058(11)0.0058(11)
Fe10.00647(16)0.00647(16)0.00647(16)0.00182(14)0.00182(14)0.00182(14)
Fe20.0085(2)0.00794(15)0.00794(15)-0.00087(14)-0.00009(1)-0.00009(1)
Al10.0056(4)0.0056(4)0.0056(4)0.0000.0000.000
S10.0089(2)0.0071(2)0.0066(2)-0.00023(16)0.00047(17)-0.00031(17)
O10.0125(7)0.0109(7)0.0068(7)-0.0022(5)-0.0011(5)0.0023(5)
O20.0225(8)0.0089(7)0.0130(7)0.0004(5)0.0018(6)0.0019(6)
O30.0167(8)0.0169(7)0.0182(8)-0.0004(6)0.0075(6)-0.0050(6)
O40.0126(7)0.0207(8)0.0099(7)-0.0042(6)-0.0016(6)0.0020(6)
OW50.0115(7)0.0203(8)0.0128(8)-0.0003(7)0.0018(6)0.0029(6)
WAT10.010(3)0.007(3)0.005(3)0.001(3)-0.002(2)0.003(2)
WAT20.009(3)0.009(3)0.007(3)-0.001(3)-0.001(2)-0.003(2)
WAT30.000(12)0.07(3)0.030(18)-0.019(18)0.0000.000
Table S7. Crystallographic data for NH4-Mn-voltaite.
spacegroupFd-3c
a27.394(3)
atomxyzUisoSOF
N11/41/41/40.0213(12)
Fe21/40.103270(14)-0.103270(14)0.01238(16)
Fe10000.00858(19)
Al11/81/81/80.0055(5)
S10.23724(2)0.27488(2)0.11824(2)0.01091(16)
O10.24991(7)0.24597(7)0.07446(6)0.0157(4)
O20.22345(8)0.32486(7)0.10369(7)0.0206(4)
O30.19532(8)0.25319(8)0.14310(8)0.0267(5)
O40.27951(7)0.27630(8)0.15120(7)0.0198(4)
OW50.17980(8)0.42297(1)0.12173(9)0.0247(5)
WAT10.1038(3)0.1793(3)0.0892(3)0.0101(16)0.21
WAT20.1027(3)0.0707(3)0.0898(3)0.0135(17)0.21
WAT30.1942(5)1/81/80.015(3)0.16
H10.1438(17)0.3278(17)0.0775(17)0.040(15)
H20.101(2)0.304(2)0.0783(19)0.074(18)
atomU11U22U33U23U13U12
N10.0213(12)0.0213(12)0.0213(12)0.0082(15)0.0082(15)0.0082(15)
Fe10.00858(19)0.00858(19)0.00858(19)0.00142(18)0.00142(18)0.00142(18)
Fe20.0128(3)0.01219(19)0.01219(19)-0.00085(19)-0.00048(14)-0.00048(14)
Al10.0055(5)0.0055(5)0.0055(5)0.0000.0000.000
S10.0126(3)0.0102(3)0.0100(3)0.0003(2)0.0004(2)-0.0024(2)
O10.0175(9)0.0156(9)0.0139(9)-0.0048(7)-0.0039(7)0.0011(7)
O20.0332(12)0.0117(9)0.0169(1)0.0014(8)0.0004(8)0.0013(8)
O30.0237(11)0.0276(11)0.0288(12)0.0043(9)0.0093(9)-0.0108(9)
O40.0177(1)0.0295(12)0.0121(9)-0.0045(8)-0.0029(8)-0.0005(8)
OW50.0182(11)0.0403(14)0.0155(11)-0.0028(1)0.0040(9)0.0032(9)
WAT10.012(4)0.008(4)0.010(4)0.001(3)0.001(3)0.007(3)
WAT20.016(5)0.011(4)0.013(4)0.004(4)-0.004(4)-0.003(3)
WAT30.003(7)0.022(9)0.021(9)0.012(7)0.0000.000
Table S8. Crystallographic data for Fe100A-voltaite.
spacegroupFd-3c
a27.166(3)
atomxyzUisoSOF
K11/41/41/40.0192(3)
Fe21/40.102177(12)-0.102177(12)0.00867(13)
Fe10000.00695(16)
Al11/81/81/80.0063(4)
S10.236663(19)0.275852(19)0.118195(19)0.00769(13)
O10.24956(6)0.24685(6)0.07375(5)0.0110(3)
O20.22334(6)0.32623(6)0.10369(6)0.0146(4)
O30.19400(6)0.25384(6)0.14263(7)0.0185(4)
O40.27900(6)0.27593(6)0.15197(6)0.0151(4)
OW50.18064(7)0.42196(7)0.12171(7)0.0147(4)
WAT10.1028(2)0.1787(2)0.0893(2)0.0098(14)0.22
WAT20.1027(3)0.0705(2)0.0886(2)0.0099(14)0.22
WAT30.1939(8)1/81/80.022(4)0.12
H10.1456(15)0.3314(13)0.0812(14)0.040(12)
H20.1082(13)0.3089(14)0.0782(13)0.031(11)
atomU11U22U33U23U13U12
K10.0192(3)0.0192(3)0.0192(3)0.0086(3)0.0086(3)0.0086(3)
Fe10.00695(16)0.00695(16)0.00695(16)0.00188(16)0.00188(16)0.00188(16)
Fe20.0085(2)0.00878(16)0.00878(16)-0.00098(17)-0.00020(12)-0.00020(12)
Al10.0063(4)0.0063(4)0.0063(4)0.0000.0000.000
S10.0088(3)0.0074(3)0.0069(3)-0.00055(18)0.00038(19)-0.00060(19)
O10.0126(8)0.0124(8)0.0082(7)-0.0032(6)-0.0015(6)0.0013(6)
O20.0227(9)0.0072(8)0.0139(8)0.0011(6)0.0006(7)0.0013(6)
O30.0169(9)0.0162(9)0.0225(9)-0.0003(7)0.0090(7)-0.0052(7)
O40.0134(8)0.0227(9)0.0092(8)-0.0050(7)-0.0025(6)0.0032(6)
OW50.0128(9)0.0199(1)0.0115(9)0.0019(8)0.0025(7)0.0021(7)
Table S9. Crystallographic data for Fe20Mg80-voltaite.
spacegroupFd-3c
a27.0884(3)
atomxyzUisoSOF
K11/41/41/40.0190(3)
Fe21/40.102470(16)-0.102470(16)0.00676(19)0.398(3)
Mg21/40.102470(16)-0.102470(16)0.00676(19)0.602(3)
Fe10000.00676(19)0.913(3)
Mg10000.00676(19)0.088(3)
Al11/81/81/80.0062(4)
S10.237348(17)0.275893(17)0.118602(17)0.00781(15)
O10.24951(5)0.24669(5)0.07389(5)0.0110(3)
O20.22503(6)0.32691(5)0.10438(6)0.0151(3)
O30.19438(6)0.25466(6)0.14327(6)0.0186(4)
O40.27985(5)0.27508(6)0.15232(5)0.0144(3)
OW50.18097(6)0.42132(6)0.12142(7)0.0157(3)
WAT10.1030(3)0.1790(2)0.0891(2)0.0081(13)0.2
WAT20.1031(3)0.0697(2)0.0884(2)0.0078(13)0.2
WAT30.1945(4)1/81/80.023(3)0.2
H10.1454(16)0.3298(16)0.0763(16)0.062(15)
H20.1055(14)0.3077(14)0.0809(13)0.050(11)
atomU11U22U33U23U13U12
K10.0190(3)0.0190(3)0.0190(3)0.0083(3)0.0083(3)0.0083(3)
Fe10.00676(19)0.00676(19)0.00676(19)0.00161(15)0.00161(15)0.00161(15)
Mg10.00676(19)0.00676(19)0.00676(19)0.00161(15)0.00161(15)0.00161(15)
Fe20.0069(3)0.0067(2)0.0067(2)-0.0007(2)-0.00037(15)-0.00037(15)
Mg20.0069(3)0.0067(2)0.0067(2)-0.0007(2)-0.00037(15)-0.00037(15)
Al10.0062(4)0.0062(4)0.0062(4)0.0000.0000.000
S10.0086(2)0.0073(2)0.0075(2)-0.00067(16)0.00037(17)-0.00012(17)
O10.0135(7)0.0108(7)0.0086(7)-0.0028(5)-0.0023(5)0.0021(5)
O20.0234(8)0.0100(7)0.0120(7)-0.0006(6)0.0003(6)0.0019(6)
O30.0159(8)0.0176(8)0.0222(8)-0.0007(6)0.0077(6)-0.0042(6)
O40.0123(7)0.0222(8)0.0087(7)-0.0040(6)-0.0020(6)0.0019(6)
OW50.0131(7)0.0215(8)0.0125(8)0.0012(7)0.0012(6)0.0031(6)
WAT10.012(4)0.007(3)0.005(3)-0.003(3)-0.002(3)0.003(2)
WAT20.013(4)0.003(3)0.007(3)-0.002(3)-0.003(3)-0.004(2)
WAT30.012(5)0.031(7)0.026(6)0.005(5)0.0000.000
Table S10. Crystallographic data for Fe40Mg60-voltaite.
spacegroupFd-3c
a27.1050(4)
atomxyzUisoSOF
K11/41/41/40.0183(4)
Fe21/40.102298(19)-0.102298(19)0.0066(2)0.571(3)
Mg21/40.102298(19)-0.102298(19)0.0066(2)0.429(3)
Fe10000.0073(2)
Al11/81/81/80.0051(5)
S10.23700(2)0.27588(2)0.11838(2)0.00750(17)
O10.24967(7)0.24665(7)0.07378(7)0.0107(4)
O20.22437(8)0.32674(7)0.10393(8)0.0146(5)
O30.19407(8)0.25427(8)0.14278(8)0.0183(5)
O40.27936(8)0.27537(8)0.15229(7)0.0147(4)
OW50.18116(8)0.42094(9)0.12134(1)0.0126(5)
WAT10.1031(3)0.1789(3)0.0888(3)0.0079(16)0.22
WAT20.1027(3)0.0696(3)0.0886(3)0.0097(17)0.22
WAT30.1959(9)1/81/80.020(6)0.12
H10.1404(16)0.3283(16)0.0735(17)0.018(14)
H20.1059(16)0.3100(15)0.0777(15)0.025(12)
atomU11U22U33U23U13U12
K10.0183(4)0.0183(4)0.0183(4)0.0089(4)0.0089(4)0.0089(4)
Fe10.0073(2)0.0073(2)0.0073(2)0.0017(2)0.0017(2)0.0017(2)
Fe20.0069(4)0.0064(3)0.0064(3)-0.0007(3)-0.00062(19)-0.00062(19)
Mg20.0069(4)0.0064(3)0.0064(3)-0.0007(3)-0.00062(19)-0.00062(19)
Al10.0051(5)0.0051(5)0.0051(5)0.0000.0000.000
S10.0084(3)0.0072(3)0.0069(3)-0.0006(2)0.0006(2)-0.0004(2)
O10.0116(1)0.0122(1)0.0082(9)-0.0018(7)-0.0029(7)0.0019(8)
O20.0242(12)0.0077(1)0.0120(1)0.0006(8)0.0015(8)0.0035(8)
O30.0152(11)0.0179(11)0.0219(12)-0.0001(9)0.0082(9)-0.0049(9)
O40.0147(11)0.0223(11)0.0072(9)-0.0043(8)-0.0018(8)0.0032(8)
OW50.0108(11)0.0199(12)0.0069(11)0.0025(1)-0.0004(9)-0.0002(8)
WAT10.010(4)0.006(4)0.008(4)0.003(4)0.001(4)0.002(3)
WAT20.019(5)0.007(4)0.003(4)0.002(4)-0.004(4)-0.007(3)
WAT30.014(12)0.037(17)0.010(12)-0.005(12)0.0000.000
Table S11. Crystallographic data for Fe60Mg40-voltaite.
spacegroupFd-3c
a27.1275(5)
atomxyzUisoSOF
K11/41/41/40.0192(3)
Fe21/40.102179(16)-0.102179(16)0.00761(18)0.720(3)
Mg21/40.102179(16)-0.102179(16)0.00761(18)0.280(3)
Fe10000.00783(19)
Al11/81/81/80.0060(5)
S10.23682(2)0.27594(2)0.11829(2)0.00817(16)
O10.24965(7)0.24670(7)0.07379(6)0.0110(4)
O20.22399(8)0.32652(7)0.10369(7)0.0154(4)
O30.19405(8)0.25416(8)0.14265(8)0.0192(5)
O40.27902(7)0.27553(8)0.15218(7)0.0154(4)
OW50.18119(8)0.42104(9)0.12136(1)0.0135(4)
WAT10.1032(3)0.1788(3)0.0892(3)0.0066(16)0.22
WAT20.1028(3)0.0701(3)0.0883(3)0.0080(16)0.22
WAT30.1957(1)1/81/80.035(7)0.12
H10.1398(13)0.3285(14)0.0758(14)0.010(12)
H20.1089(15)0.3138(15)0.0800(16)0.027(14)
atomU11U22U33U23U13U12
K10.0192(3)0.0192(3)0.0192(3)0.0085(4)0.0085(4)0.0085(4)
Fe10.00783(19)0.00783(19)0.00783(19)0.0019(2)0.0019(2)0.0019(2)
Fe20.0079(3)0.0075(2)0.0075(2)-0.0009(2)-0.00043(17)-0.00043(17)
Mg20.0079(3)0.0075(2)0.0075(2)-0.0009(2)-0.00043(17)-0.00043(17)
Al10.0060(5)0.0060(5)0.0060(5)0.0000.0000.000
S10.0094(3)0.0077(3)0.0074(3)-0.0003(2)0.0004(2)-0.0002(2)
O10.0133(9)0.0123(9)0.0075(8)-0.0026(7)-0.0018(7)0.0015(7)
O20.0238(11)0.0090(9)0.0135(9)-0.0002(7)0.0011(8)0.0011(8)
O30.0178(11)0.0178(1)0.0220(11)-0.0005(9)0.0093(9)-0.0044(9)
O40.0150(1)0.0219(11)0.0093(9)-0.0029(8)-0.0023(8)0.0026(8)
OW50.0115(11)0.0216(12)0.0073(11)0.0024(1)0.0005(1)0.0016(9)
WAT10.010(4)0.006(4)0.004(4)0.000(4)-0.005(4)0.004(3)
WAT20.015(5)0.006(4)0.003(4)0.001(3)0.000(4)-0.002(3)
WAT30.019(14)0.05(2)0.036(18)-0.003(17)0.0000.000
Table S12. Crystallographic data for Fe80Mg20-voltaite.
spacegroupFd-3c
a27.1525(3)
atomxyzUisoSOF
K11/41/41/40.0194(3)
Fe21/40.102193(12)-0.102193(12)0.00717(15)0.836(3)
Mg21/40.102193(12)-0.102193(12)0.00717(15)0.164(3)
Fe10000.00765(17)
Al11/81/81/80.0057(4)
S10.236793(19)0.275883(18)0.118241(18)0.00793(14)
O10.24967(6)0.24678(6)0.07377(5)0.0110(3)
O20.22367(6)0.32645(6)0.10370(6)0.0155(4)
O30.19400(6)0.25397(6)0.14264(6)0.0192(4)
O40.27901(6)0.27578(6)0.15204(5)0.0154(3)
OW50.18067(6)0.42168(7)0.12154(7)0.0147(3)
WAT10.1030(3)0.1791(2)0.0895(2)0.0099(13)0.22
WAT20.1030(3)0.0700(2)0.0885(2)0.0096(13)0.22
WAT30.1951(7)1/81/80.021(4)0.12
H10.1437(15)0.3315(14)0.0781(14)0.043(13)
H20.1074(15)0.3068(15)0.0800(15)0.056(13)
atomU11U22U33U23U13U12
K10.0194(3)0.0194(3)0.0194(3)0.0092(3)0.0092(3)0.0092(3)
Fe10.00765(17)0.00765(17)0.00765(17)0.00165(15)0.00165(15)0.00165(15)
Fe20.0074(2)0.00703(17)0.00703(17)-0.00101(17)-0.00043(12)-0.00043(12)
Mg20.0074(2)0.00703(17)0.00703(17)-0.00101(17)-0.00043(12)-0.00043(12)
Al10.0057(4)0.0057(4)0.0057(4)0.0000.0000.000
S10.0090(3)0.0073(2)0.0075(2)-0.00044(17)0.00040(18)-0.00024(18)
O10.0137(8)0.0111(7)0.0082(7)-0.0032(6)-0.0025(6)0.0020(6)
O20.0242(9)0.0091(8)0.0130(8)0.0009(6)0.0011(7)0.0014(6)
O30.0184(9)0.0182(9)0.0209(9)0.0005(7)0.0089(7)-0.0042(7)
O40.0142(8)0.0231(9)0.0087(7)-0.0049(6)-0.0018(6)0.0028(6)
OW50.0121(8)0.0214(9)0.0104(8)0.0025(7)0.0020(7)0.0014(7)
WAT10.014(4)0.007(3)0.009(3)0.001(3)-0.002(3)0.004(2)
WAT20.018(4)0.005(3)0.006(3)-0.003(3)-0.003(3)-0.004(2)
WAT30.020(1)0.026(12)0.017(1)-0.003(9)0.0000.000
Table S13. Crystallographic data for Fe20Zn80-voltaite.
spacegroupFd-3c
a27.090(3)
atomxyzUisoSOF
K11/41/41/40.0196(2)
Fe21/40.102924(9)-0.102924(9)0.00798(13)1.039(2)
Fe10000.00768(15)
Al11/81/81/80.0070(3)
S10.237332(16)0.275587(15)0.118683(15)0.00891(13)
O10.24987(5)0.24618(5)0.07411(5)0.0125(3)
O20.22371(5)0.32618(5)0.10382(5)0.0176(3)
O30.19469(5)0.25388(5)0.14368(6)0.0218(3)
O40.27989(5)0.27603(5)0.15230(4)0.0173(3)
OW50.18111(5)0.42076(6)0.12167(6)0.0153(3)
WAT10.1033(2)0.1790(2)0.0894(2)0.0106(12)0.2
WAT20.1029(2)0.0697(2)0.0885(2)0.0111(12)0.2
WAT30.1939(3)1/81/80.0117(16)0.2
H10.1427(14)0.3277(13)0.0732(14)0.046(12)
H20.1067(12)0.3105(12)0.0769(12)0.042(1)
atomU11U22U33U23U13U12
K10.0196(2)0.0196(2)0.0196(2)0.0081(2)0.0081(2)0.0081(2)
Fe10.00768(15)0.00768(15)0.00768(15)0.00181(11)0.00181(11)0.00181(11)
Fe20.00782(18)0.00806(15)0.00806(15)-0.00042(11)-0.00011(8)-0.00011(8)
Al10.0070(3)0.0070(3)0.0070(3)0.0000.0000.000
S10.0097(2)0.0086(2)0.0084(2)-0.00060(14)0.00022(14)-0.00062(14)
O10.0144(6)0.0128(6)0.0104(6)-0.0030(5)-0.0026(5)0.0023(4)
O20.0284(8)0.0095(6)0.0149(6)0.0002(5)-0.0005(5)0.0018(5)
O30.0206(7)0.0199(7)0.0250(8)-0.0012(6)0.0096(6)-0.0072(6)
O40.0155(7)0.0257(7)0.0107(6)-0.0048(5)-0.0029(5)0.0031(5)
OW50.0112(6)0.0238(8)0.0110(7)0.0019(6)0.0013(5)0.0018(5)
WAT10.012(3)0.012(3)0.008(3)0.001(3)0.001(2)0.004(2)
WAT20.015(3)0.012(3)0.006(3)-0.001(2)-0.001(2)-0.004(2)
WAT30.003(4)0.018(5)0.014(4)-0.001(3)0.0000.000
Table S14. Crystallographic data for Fe40Zn60-voltaite.
spacegroupFd-3c
a27.108(3)
atomxyzUisoSOF
K11/41/41/40.0198(3)
Fe21/40.102864(11)-0.102864(11)0.00799(15)1.062(3)
Fe10000.00774(18)
Al11/81/81/80.0075(4)
S10.23730(2)0.275551(19)0.118654(19)0.00880(15)
O10.24984(6)0.24628(6)0.07414(6)0.0129(3)
O20.22373(7)0.32599(6)0.10387(6)0.0170(4)
O30.19476(7)0.25376(7)0.14363(7)0.0216(4)
O40.27979(6)0.27595(7)0.15215(6)0.0167(4)
OW50.18081(6)0.42132(7)0.12190(7)0.0169(4)
WAT10.1029(3)0.1787(3)0.0895(3)0.0015(15)0.17
WAT20.1027(3)0.0703(3)0.0882(3)0.0028(15)0.17
WAT30.1938(4)1/81/80.044(2)0.33
H10.1460(18)0.3340(18)0.0813(19)0.073(17)
H20.1058(13)0.3049(14)0.0785(13)0.038(1)
atomU11U22U33U23U13U12
K10.0198(3)0.0198(3)0.0198(3)0.0082(3)0.0082(3)0.0082(3)
Fe10.00774(18)0.00774(18)0.00774(18)0.00192(16)0.00192(16)0.00192(16)
Fe20.0078(2)0.00811(18)0.00811(18)-0.00050(15)-0.00009(11)-0.00009(11)
Al10.0075(4)0.0075(4)0.0075(4)0.0000.0000.000
S10.0094(3)0.0086(3)0.0084(3)-0.00095(18)0.00040(19)-0.00093(19)
O10.0147(8)0.0126(8)0.0113(8)-0.0034(6)-0.0018(6)0.0019(6)
O20.0261(1)0.0097(8)0.0153(8)-0.0002(6)-0.0008(7)0.0013(7)
O30.0206(1)0.0203(9)0.0238(1)-0.0006(7)0.0091(7)-0.0075(7)
O40.0150(9)0.0234(9)0.0117(8)-0.0042(7)-0.0023(7)0.0024(7)
OW50.0123(8)0.0238(1)0.0146(9)0.0001(8)0.0020(7)0.0028(7)
Table S15. Crystallographic data for Fe60Zn40-voltaite.
spacegroupFd-3c
a27.133(3)
atomxyzUisoSOF
K11/41/41/40.0203(3)
Fe21/40.102506(11)-0.102506(11)0.00858(15)1.023(3)
Fe10000.00818(17)
Al11/81/81/80.0074(4)
S10.236943(19)0.275742(18)0.118372(19)0.00903(15)
O10.24969(6)0.24661(6)0.07394(5)0.0123(3)
O20.22350(6)0.32626(6)0.10373(6)0.0166(4)
O30.19422(6)0.25382(6)0.14304(6)0.0205(4)
O40.27927(6)0.27598(6)0.15221(5)0.0164(3)
OW50.18080(6)0.42158(7)0.12167(7)0.0157(4)
WAT10.1033(2)0.1791(2)0.0894(2)0.0101(14)0.21
WAT20.1030(3)0.0698(2)0.0890(2)0.0094(14)0.21
WAT30.1936(5)1/81/80.017(3)0.16
H10.1717(14)0.4451(14)0.1066(14)0.054(12)
H20.1431(16)0.3309(16)0.0780(16)0.059(16)
atomU11U22U33U23U13U12
K10.0203(3)0.0203(3)0.0203(3)0.0085(3)0.0085(3)0.0085(3)
Fe10.00818(17)0.00818(17)0.00818(17)0.00199(15)0.00199(15)0.00199(15)
Fe20.0086(2)0.00857(17)0.00857(17)-0.00071(15)-0.00020(11)-0.00020(11)
Al10.0074(4)0.0074(4)0.0074(4)0.0000.0000.000
S10.0100(3)0.0087(3)0.0084(2)-0.00058(18)0.00045(18)-0.00051(18)
O10.0137(8)0.0136(8)0.0097(7)-0.0030(6)-0.0020(6)0.0029(6)
O20.0250(9)0.0098(8)0.0150(8)0.0013(6)-0.0001(7)0.0014(6)
O30.0205(9)0.0182(8)0.0229(9)0.0005(7)0.0086(7)-0.0058(7)
O40.0155(8)0.0235(9)0.0102(8)-0.0044(6)-0.0033(6)0.0027(6)
OW50.0122(8)0.0224(9)0.0126(9)0.0002(7)0.0015(7)0.0020(7)
WAT10.011(4)0.010(3)0.009(3)0.002(3)0.004(3)0.007(2)
WAT20.015(4)0.004(3)0.009(3)0.001(3)-0.002(3)0.000(2)
WAT30.005(6)0.024(8)0.022(8)-0.005(7)0.0000.000
Table S16. Crystallographic data for Fe80Zn20-voltaite.
spacegroupFd-3c
a27.151(3)
atomxyzUisoSOF
K11/41/41/40.0196(3)
Fe21/40.102343(13)-0.102343(13)0.00829(18)1.013(3)
Fe10000.0076(2)
Al11/81/81/80.0071(5)
S10.23680(2)0.27581(2)0.11830(2)0.00860(17)
O10.24977(7)0.24675(7)0.07390(6)0.0121(4)
O20.22340(7)0.32627(7)0.10371(7)0.0160(4)
O30.19431(7)0.25379(8)0.14297(7)0.0200(5)
O40.27913(7)0.27594(8)0.15207(7)0.0164(4)
OW50.18060(8)0.42173(8)0.12182(9)0.0158(4)
WAT10.1032(3)0.1790(3)0.0898(3)0.0077(16)0.21
WAT20.1027(3)0.0698(3)0.0890(3)0.0089(17)0.21
WAT30.1944(7)1/81/80.028(4)0.16
H10.1469(18)0.3312(16)0.0811(17)0.049(15)
H20.1061(14)0.3100(15)0.0782(14)0.027(12)
atomU11U22U33U23U13U12
K10.0196(3)0.0196(3)0.0196(3)0.0083(4)0.0083(4)0.0083(4)
Fe10.0076(2)0.0076(2)0.0076(2)0.00192(19)0.00192(19)0.00192(19)
Fe20.0082(3)0.0083(2)0.0083(2)-0.00077(19)-0.00015(14)-0.00015(14)
Al10.0071(5)0.0071(5)0.0071(5)0.0000.0000.000
S10.0096(3)0.0081(3)0.0081(3)-0.0005(2)0.0007(2)-0.0004(2)
O10.0143(9)0.0131(9)0.0089(8)-0.0037(7)-0.0015(7)0.0021(7)
O20.0238(11)0.0101(1)0.0140(9)0.0010(8)0.0010(8)0.0017(8)
O30.0195(11)0.0176(1)0.0228(11)0.0006(8)0.0094(9)-0.0054(8)
O40.0150(1)0.0245(11)0.0097(9)-0.0043(8)-0.0019(8)0.0023(8)
OW50.0126(1)0.0222(12)0.0127(11)0.0031(9)0.0007(8)0.0030(8)
Table S17. Crystallographic data for Mg20Zn80-voltaite.
spacegroupFd-3c
a27.033(3)
atomxyzUisoSOF
K11/41/41/40.0191(3)
Zn11/40.103532(11)-0.103532(11)0.00935(16)0.739(3)
Mg11/40.103532(11)-0.103532(11)0.00935(16)0.261(3)
Fe10000.00894(18)
Al11/81/81/80.0072(4)
S10.238044(19)0.275277(18)0.119178(18)0.00907(15)
O10.24991(6)0.24582(6)0.07462(5)0.0127(3)
O20.22447(7)0.32607(6)0.10437(6)0.0187(4)
O30.19577(7)0.25404(7)0.14521(7)0.0233(4)
O40.28113(6)0.27592(6)0.15241(5)0.0174(4)
OW50.18113(6)0.42086(7)0.12205(7)0.0191(4)
WAT10.1034(4)0.1795(4)0.0895(4)0.017(2)0.15
WAT20.1033(4)0.0692(4)0.0893(4)0.019(2)0.15
WAT30.19419(17)1/81/80.0070(9)0.4
H10.149(2)0.3239(19)0.071(2)0.09(2)
H20.1008(17)0.3081(15)0.0783(16)0.064(14)
atomU11U22U33U23U13U12
K10.0191(3)0.0191(3)0.0191(3)0.0067(3)0.0067(3)0.0067(3)
Fe10.00894(18)0.00894(18)0.00894(18)0.00208(15)0.00208(15)0.00208(15)
Zn10.0096(2)0.00924(18)0.00924(18)-0.00039(15)0.00012(11)0.00012(11)
Mg10.0096(2)0.00924(18)0.00924(18)-0.00039(15)0.00012(11)0.00012(11)
Al10.0072(4)0.0072(4)0.0072(4)0.0000.0000.000
S10.0093(3)0.0092(2)0.0087(2)-0.00056(17)-0.00009(18)-0.00082(18)
O10.0137(7)0.0129(8)0.0114(7)-0.0040(6)-0.0023(6)0.0024(6)
O20.0302(1)0.0099(7)0.0160(8)-0.0010(6)-0.0005(7)0.0027(7)
O30.0206(9)0.0243(9)0.0252(9)-0.0030(7)0.0100(7)-0.0096(7)
O40.0148(8)0.0267(9)0.0106(7)-0.0054(6)-0.0030(6)0.0018(6)
OW50.0152(8)0.0268(9)0.0153(8)-0.0008(7)0.0009(7)0.0043(7)
WAT10.010(5)0.018(6)0.024(6)0.008(5)0.009(5)0.007(4)
WAT20.020(6)0.016(5)0.022(6)-0.008(5)0.005(5)-0.004(4)
WAT30.005(2)0.010(2)0.006(2)-0.003(2)0.0000.000
Table S18. Crystallographic data for Mg40Zn60-voltaite.
spacegroupFd-3c
a27.036(3)
atomxyzUisoSOF
K11/41/41/40.0183(3)
Zn11/40.103364(12)-0.103364(12)0.00946(18)0.614(3)
Mg11/40.103364(12)-0.103364(12)0.00946(18)0.386(3)
Fe10000.01059(19)
Al11/81/81/80.0071(4)
S10.237972(19)0.275414(18)0.119131(18)0.00872(16)
O10.24979(6)0.24597(6)0.07449(5)0.0127(3)
O20.22483(7)0.32622(6)0.10453(6)0.0179(4)
O30.19556(7)0.25431(6)0.14496(7)0.0220(4)
O40.28097(6)0.27567(6)0.15236(5)0.0163(3)
OW50.18117(6)0.42094(7)0.12204(7)0.0179(4)
WAT10.1041(4)0.1799(4)0.0890(4)0.017(2)0.16
WAT20.1029(3)0.0693(4)0.0891(3)0.014(2)0.16
WAT30.19423(19)1/81/80.0069(1)0.36
H10.1548(18)0.3248(15)0.0762(15)0.052(12)
H20.1037(14)0.3069(13)0.0765(13)0.035(1)
atomU11U22U33U23U13U12
K10.0183(3)0.0183(3)0.0183(3)0.0069(3)0.0069(3)0.0069(3)
Fe10.01059(19)0.01059(19)0.01059(19)0.00226(15)0.00226(15)0.00226(15)
Zn10.0099(3)0.0093(2)0.0093(2)-0.00010(16)0.00007(12)0.00007(12)
Mg10.0099(3)0.0093(2)0.0093(2)-0.00010(16)0.00007(12)0.00007(12)
Al10.0071(4)0.0071(4)0.0071(4)0.0000.0000.000
S10.0091(3)0.0087(3)0.0084(3)-0.00088(17)0.00020(18)-0.00042(18)
O10.0148(8)0.0135(8)0.0099(7)-0.0040(6)-0.0029(6)0.0027(6)
O20.0292(9)0.0100(7)0.0145(8)0.0002(6)-0.0004(7)0.0032(7)
O30.0210(9)0.0208(8)0.0241(9)-0.0013(7)0.0098(7)-0.0080(7)
O40.0138(8)0.0242(9)0.0107(7)-0.0047(6)-0.0021(6)0.0025(6)
OW50.0145(8)0.0248(9)0.0145(8)0.0009(7)0.0010(6)0.0043(7)
WAT10.016(5)0.014(5)0.022(5)0.001(4)0.003(4)0.003(3)
WAT20.012(5)0.016(5)0.014(5)-0.015(4)0.010(4)-0.009(3)
WAT30.007(2)0.008(3)0.006(3)0.002(2)0.0000.000
Table S19. Crystallographic data for Mg60Zn40-voltaite.
spacegroupFd-3c
a27.042(3)
atomxyzUisoSOF
K11/41/41/40.0189(3)
Zn11/40.103239(14)-0.103239(14)0.0093(2)0.480(3)
Mg11/40.103239(14)-0.103239(14)0.0093(2)0.520(3)
Fe10000.0120(2)
Al11/81/81/80.0070(4)
S10.23797(2)0.275509(19)0.119102(19)0.00857(19)
O10.24960(6)0.24609(6)0.07439(6)0.0121(4)
O20.22509(7)0.32646(6)0.10450(6)0.0169(4)
O30.19530(7)0.25459(7)0.14475(7)0.0213(4)
O40.28095(6)0.27534(7)0.15242(6)0.0165(4)
OW50.18130(7)0.42103(7)0.12176(8)0.0184(4)
WAT10.1034(3)0.1800(4)0.0891(4)0.015(2)0.17
WAT20.1038(4)0.0695(4)0.0887(4)0.018(2)0.17
WAT30.1943(2)1/81/80.0067(12)0.33
H10.144(2)0.329(2)0.076(2)0.061(17)
H20.1027(16)0.3100(15)0.0794(15)0.043(12)
atomU11U22U33U23U13U12
K10.0189(3)0.0189(3)0.0189(3)0.0071(3)0.0071(3)0.0071(3)
Fe10.0120(2)0.0120(2)0.0120(2)0.00213(17)0.00213(17)0.00213(17)
Zn10.0101(3)0.0089(2)0.0089(2)-0.00057(19)-0.00016(14)-0.00016(14)
Mg10.0101(3)0.0089(2)0.0089(2)-0.00057(19)-0.00016(14)-0.00016(14)
Al10.0070(4)0.0070(4)0.0070(4)0.0000.0000.000
S10.0090(3)0.0085(3)0.0082(3)-0.00068(18)0.00007(19)-0.00051(18)
O10.0139(8)0.0124(8)0.0099(8)-0.0038(6)-0.0027(6)0.0023(6)
O20.0260(9)0.0103(8)0.0144(8)-0.0002(6)-0.0005(7)0.0012(7)
O30.0195(9)0.0204(9)0.0240(1)-0.0006(7)0.0085(7)-0.0082(7)
O40.0136(8)0.0258(9)0.0101(8)-0.0047(7)-0.0022(6)0.0035(6)
OW50.0153(9)0.0259(9)0.0138(9)0.0008(8)0.0011(7)0.0049(7)
WAT10.012(5)0.018(5)0.014(5)0.009(4)0.002(4)0.002(4)
WAT20.018(5)0.017(5)0.020(5)-0.003(5)0.007(5)-0.011(4)
WAT30.003(3)0.008(3)0.009(3)0.000(2)0.0000.000
Table S20. Crystallographic data for Mg80Zn20-voltaite.
spacegroupFd-3c
a27.036(3)
atomxyzUisoSOF
K11/41/41/40.0184(3)
Zn11/40.103057(18)-0.103057(18)0.0088(2)0.330(3)
Mg11/40.103057(18)-0.103057(18)0.0088(2)0.670(3)
Fe10000.0130(2)
Al11/81/81/80.0070(5)
S10.23792(2)0.27564(2)0.11907(2)0.00811(18)
O10.24954(6)0.24626(6)0.07434(6)0.0116(4)
O20.22540(7)0.32666(6)0.10460(7)0.0162(4)
O30.19508(7)0.25480(7)0.14454(7)0.0204(4)
O40.28077(6)0.27500(7)0.15245(6)0.0155(4)
OW50.18124(7)0.42090(8)0.12184(8)0.0175(4)
WAT10.1038(3)0.1794(4)0.0888(4)0.012(2)0.17
WAT20.1027(4)0.0699(4)0.0888(4)0.012(2)0.17
WAT30.1941(2)1/81/80.0117(14)0.33
H10.151(2)0.3297(17)0.0765(18)0.054(14)
H20.1084(16)0.3098(15)0.0786(15)0.034(12)
atomU11U22U33U23U13U12
K10.0184(3)0.0184(3)0.0184(3)0.0073(3)0.0073(3)0.0073(3)
Fe10.0130(2)0.0130(2)0.0130(2)0.00209(18)0.00209(18)0.00209(18)
Zn10.0097(4)0.0083(3)0.0083(3)-0.0006(2)-0.00020(17)-0.00020(17)
Mg10.0097(4)0.0083(3)0.0083(3)-0.0006(2)-0.00020(17)-0.00020(17)
Al10.0070(5)0.0070(5)0.0070(5)0.0000.0000.000
S10.0086(3)0.0081(3)0.0076(3)-0.00073(19)0.00032(19)-0.00021(19)
O10.0136(8)0.0121(8)0.0090(8)-0.0041(6)-0.0027(6)0.0021(6)
O20.0263(1)0.0091(8)0.0133(9)0.0001(6)-0.0005(7)0.0005(7)
O30.0191(1)0.0177(9)0.0244(1)-0.0003(7)0.0083(8)-0.0061(7)
O40.0121(8)0.0245(1)0.0099(8)-0.0042(7)-0.0021(6)0.0023(7)
OW50.0141(9)0.0237(1)0.0147(1)0.0013(8)0.0007(7)0.0046(8)
WAT10.007(5)0.019(5)0.010(5)0.007(5)-0.003(4)0.005(4)
WAT20.020(6)0.006(4)0.011(5)0.003(4)-0.001(4)-0.005(4)
WAT30.007(3)0.015(4)0.014(4)0.001(3)0.0000.000
Table S21. Crystallographic data for Fe40Mg60-pertlikite.
spacegroupI41/acd
a19.218(3)
c27.174(5)
atomxyzUisoSOF
K1-0.00005(3)03/40.0335(3)
Fe10000.01401(17)
Mg20.79437(3)03/40.0139(2)0.466(3)
Fe20.79437(3)03/40.0139(2)0.534(3)
Mg30.852844(17)0.147147(17)0.897164(12)0.01492(17)0.383(3)
Fe30.852844(17)0.147147(17)0.897164(12)0.01492(17)0.617(3)
Al101/41/80.0124(2)
S10.96216(2)0.01310(2)0.881632(16)0.01374(16)
S20.85620(2)0.09287(2)0.012378(16)0.01376(16)
S30.10596(2)0.13075(2)0.974537(15)0.01368(16)
O10.94103(9)-0.05104(8)0.85702(7)0.0321(4)
O20.00515(8)0.05492(9)0.84822(5)0.0263(4)
O30.89870(8)0.05100(8)0.89552(5)0.0262(3)
O40.00310(7)-0.00362(8)0.92643(6)0.0201(4)
O50.85306(9)0.13914(9)0.05498(7)0.0320(4)
O60.82345(8)0.12695(9)0.96994(6)0.0264(3)
O70.81939(7)0.02845(8)0.02514(6)0.0266(3)
O80.92981(7)0.07679(8)0.00033(5)0.0199(3)
O90.08781(1)0.19806(8)0.99602(6)0.0317(4)
O100.07926(8)0.12965(8)0.92374(5)0.0263(3)
O110.18185(7)0.12178(8)0.97511(6)0.0261(3)
O120.07329(7)0.07376(8)0.00331(5)0.0203(3)
O130.94076(9)0.19734(1)0.92123(8)0.0276(4)
H13A0.959(3)0.183(3)0.918(2)0.08(2)
H13B0.936(2)0.229(2)0.9463(17)0.071(13)
O140.79968(12)0.04286(1)0.68087(6)0.0277(4)
H14A0.835(2)0.048(2)0.6675(19)0.078(15)
H14B0.779(3)0.058(3)0.6809(19)0.065(18)
O150.75965(9)0.10209(9)0.87832(6)0.0275(4)
H15A0.725(3)0.110(3)0.899(2)0.097(18)
H15B0.760(3)0.100(3)0.857(2)0.12(2)
WAT1-0.0140(4)0.1928(4)0.1791(2)0.020(3)0.208(9)
WAT2-0.0188(4)0.1592(3)0.1032(2)0.015(2)0.191(8)
WAT3-0.0756(3)0.2825(4)0.0894(2)0.024(3)0.223(8)
WAT40.0581(3)0.2645(3)0.1801(2)0.022(2)0.221(8)
WAT50.0899(3)0.2686(4)0.1032(3)0.027(2)0.240(9)
WAT6-0.0332(4)0.3272(3)0.0894(2)0.021(3)0.211(8)
WAT701/40.1934(5)0.024(5)0.159(11)
WAT8-0.0687(5)0.3187(5)0.12500.026(5)0.159(1)
WAT90.0693(5)0.3193(5)0.12500.033(5)0.180(11)
continued on the following page
Table S21. continued
atomU11U22U33U23U13U12
K10.0211(3)0.0462(5)0.0332(5)-0.0178(3)0.0000.000
Fe10.0117(2)0.0168(2)0.0135(3)0.00357(12)-0.00001(12)-0.00004(12)
Mg20.0143(3)0.0125(3)0.0150(3)-0.00097(16)0.0000.000
Fe20.0143(3)0.0125(3)0.0150(3)-0.00097(16)0.0000.000
Mg30.0161(2)0.0147(2)0.0140(2)0.00099(11)-0.00016(11)0.00116(12)
Fe30.0161(2)0.0147(2)0.0140(2)0.00099(11)-0.00016(11)0.00116(12)
Al10.0126(3)0.0126(3)0.0119(5)0.0000.000-0.0005(4)
S10.0146(2)0.0138(2)0.0128(2)0.00021(14)-0.00048(14)0.00039(14)
S20.0130(2)0.0142(2)0.0141(2)-0.00045(15)-0.00022(14)0.00023(14)
S30.0140(2)0.0138(2)0.0133(2)0.00006(15)0.00050(15)-0.00066(14)
O10.0400(9)0.0198(7)0.0366(9)-0.0092(6)-0.0107(7)-0.0006(6)
O20.0240(7)0.0382(9)0.0168(7)0.0093(6)-0.0025(5)-0.0087(6)
O30.0249(7)0.0291(8)0.0245(7)0.0002(6)0.0008(6)0.0119(6)
O40.0202(7)0.0268(8)0.0135(8)0.0050(5)-0.0014(5)0.0014(5)
O50.0317(8)0.0345(9)0.0298(9)-0.0172(7)0.0019(6)-0.0025(6)
O60.0204(7)0.0361(8)0.0228(7)0.0079(6)0.0011(5)0.0107(6)
O70.0214(7)0.0200(7)0.0385(8)0.0024(6)0.0000(6)-0.0046(5)
O80.0128(6)0.0225(7)0.0243(8)0.0046(5)0.0006(5)0.0036(6)
O90.0471(1)0.0186(7)0.0293(8)-0.0063(6)0.0077(7)0.0041(7)
O100.0303(8)0.0334(8)0.0151(6)0.0007(5)-0.0014(6)-0.0063(6)
O110.0146(7)0.0245(7)0.0392(9)0.0111(6)0.0008(6)-0.0026(5)
O120.0173(6)0.0224(7)0.0211(7)0.0054(5)0.0004(5)-0.0061(6)
O130.0195(7)0.0264(8)0.0369(9)-0.0026(7)-0.0026(6)0.0000(6)
O140.0306(9)0.0308(8)0.0216(8)0.0040(6)0.0000(7)0.0073(7)
O150.0261(8)0.0330(9)0.0234(8)-0.0016(6)-0.0021(6)-0.0076(6)
WAT10.023(4)0.023(4)0.014(4)0.008(3)-0.001(3)-0.005(3)
WAT20.020(4)0.010(3)0.016(4)-0.004(2)-0.005(3)-0.001(2)
WAT30.015(3)0.034(5)0.022(4)0.003(3)-0.007(2)0.005(3)
WAT40.025(4)0.018(4)0.021(4)0.001(2)-0.008(3)-0.003(2)
WAT50.019(3)0.028(4)0.034(4)0.004(3)0.007(3)-0.001(2)
WAT60.032(5)0.014(3)0.017(3)0.005(2)-0.004(3)0.005(3)
WAT70.029(8)0.022(7)0.021(7)0.0000.0000.004(5)
WAT80.020(5)0.020(5)0.037(9)-0.005(4)-0.005(4)0.004(5)
WAT90.035(6)0.035(6)0.028(7)-0.004(4)0.004(4)-0.009(6)
Tab. S22. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-Fe100.
Fe100K1-O4 / 2.8629(14) / O3-S1-O4 / 109.54(9)
K1-O4 / 2.8630(14) / O3-S1-O2 / 107.80(9)
K1-O4 / 2.8630(14) / O4-S1-O2 / 111.01(9)
K1-O4 / 2.8630(14) / O3-S1-O1 / 109.85(9)
K1-O4 / 2.8630(14) / O4-S1-O1 / 109.00(9)
K1-O4 / 2.8630(14) / O2-S1-O1 / 109.61(8)
K1-O3 / 3.2944(17)
K1-O3 / 3.2944(17)
K1-O3 / 3.2944(17)
K1-O3 / 3.2944(17)
K1-O3 / 3.2945(17)
K1-O3 / 3.2945(17)
Mean / 3.08
Fe1-O1 / 2.0055(13)
Fe1-O1 / 2.0056(13)
Fe1-O1 / 2.0056(13)
Fe1-O1 / 2.0056(13)
Fe1-O1 / 2.0056(13)
Fe1-O1 / 2.0056(13)
Mean / 2.01
Fe2-OW5 / 2.0730(16)
Fe2-OW5 / 2.0731(16)
Fe2-O2 / 2.0747(15)
Fe2-O2 / 2.0747(15)
Fe2-O4 / 2.1152(16)
Fe2-O4 / 2.1152(16)
Mean / 2.09
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Al1-WAT1 / 1.844(6)
Mean / 1.84
S1-O3 / 1.4647(15)
S1-O4 / 1.4720(15)
S1-O2 / 1.4740(15)
S1-O1 / 1.4836(14)
Mean / 1.47
Tab. S23. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-Cd100.
Cd100K1-O4 / 2.897(2) / O3-S1-O1 / 111.58(16)
K1-O4 / 2.897(2) / O3-S1-O4 / 108.76(15)
K1-O4 / 2.897(2) / O1-S1-O4 / 109.90(14)
K1-O4 / 2.897(2) / O3-S1-O2 / 107.36(17)
K1-O4 / 2.897(2) / O1-S1-O2 / 109.30(15)
K1-O4 / 2.897(2) / O4-S1-O2 / 109.90(15)
K1-O3 / 3.134(3)
K1-O3 / 3.134(3)
K1-O3 / 3.134(3)
K1-O3 / 3.134(3)
K1-O3 / 3.134(3)
K1-O3 / 3.134(3)
Mean / 3.02
Fe1-O1 / 2.167(2)
Fe1-O1 / 2.167(2)
Fe1-O1 / 2.167(2)
Fe1-O1 / 2.167(2)
Fe1-O1 / 2.167(2)
Fe1-O1 / 2.167(2)
Mean / 2.17
Fe2-O2 / 2.141(3)
Fe2-O2 / 2.141(3)
Fe2-OW5 / 2.150(3)
Fe2-OW5 / 2.150(3)
Fe2-O4 / 2.209(3)
Fe2-O4 / 2.209(3)
Mean / 2.17
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Al1-WAT2 / 1.845(18)
Mean / 1.85
S1-O3 / 1.456(2)
S1-O1 / 1.466(2)
S1-O4 / 1.469(2)
S1-O2 / 1.481(2)
Mean / 1.47
Tab. S24. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-Mg100.
Mg100K1-O4 / 2.826(2) / O3-S1-O2 / 107.90(13)
K1-O4 / 2.826(2) / O3-S1-O4 / 109.35(14)
K1-O4 / 2.826(2) / O2-S1-O4 / 110.53(13)
K1-O4 / 2.826(2) / O3-S1-O1 / 110.19(13)
K1-O4 / 2.826(2) / O2-S1-O1 / 109.96(12)
K1-O4 / 2.826(2) / O4-S1-O1 / 108.89(12)
K1-O3 / 3.247(3)
K1-O3 / 3.247(3)
K1-O3 / 3.247(3)
K1-O3 / 3.248(3)
K1-O3 / 3.248(3)
K1-O3 / 3.248(3)
Mean / 3.04
Fe1-O1 / 2.0143(19)
Fe1-O1 / 2.0143(19)
Fe1-O1 / 2.0143(19)
Fe1-O1 / 2.0143(19)
Fe1-O1 / 2.0143(19)
Fe1-O1 / 2.0144(19)
Mean / 2.01
Mg2-O2 / 2.002(2)
Mg2-O2 / 2.002(2)
Mg2-OW5 / 2.029(2)
Mg2-OW5 / 2.029(2)
Mg2-O4 / 2.062(2)
Mg2-O4 / 2.062(2)
Mean / 2.03
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Al1-WAT1 / 1.854(9)
Mean / 1.85
S1-O3 / 1.462(2)
S1-O2 / 1.472(2)
S1-O4 / 1.473(2)
S1-O1 / 1.474(2)
Mean / 1.47
Tab. S25. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-Mn100.
Mn100K1-O4 / 2.8686(19) / O3-S1-O4 / 109.15(12)
K1-O4 / 2.8687(19) / O3-S1-O1 / 110.94(12)
K1-O4 / 2.8687(19) / O4-S1-O1 / 109.59(12)
K1-O4 / 2.8687(19) / O3-S1-O2 / 107.67(13)
K1-O4 / 2.8687(19) / O4-S1-O2 / 110.19(12)
K1-O4 / 2.8688(19) / O1-S1-O2 / 109.29(11)
K1-O3 / 3.198(2)
K1-O3 / 3.198(2)
K1-O3 / 3.198(2)
K1-O3 / 3.198(2)
K1-O3 / 3.198(2)
K1-O3 / 3.198(2)
Mean / 3.03
Fe1-O1 / 2.0819(17)
Fe1-O1 / 2.0819(17)
Fe1-O1 / 2.0819(17)
Fe1-O1 / 2.0819(17)
Fe1-O1 / 2.0819(17)
Fe1-O1 / 2.0820(17)
Mean / 2.08
Mn1-O2 / 2.082(2)
Mn1-O2 / 2.082(2)
Mn1-OW5 / 2.102(2)
Mn1-OW5 / 2.102(2)
Mn1-O4 / 2.133(2)
Mn1-O4 / 2.133(2)
Mean / 2.11
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Al1-WAT1 / 1.866(10)
Mean / 1.87
S1-O3 / 1.460(2)
S1-O4 / 1.4684(19)
S1-O1 / 1.4717(19)
S1-O2 / 1.478(2)
Mean / 1.47
Tab. S26. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-NH4-Fe.
NH4-FeN1-O4 / 2.9012(6) / O3-S1-O4 / 110.11(9)
N1-O4 / 2.9012(6) / O3-S1-O2 / 107.85(9)
N1-O4 / 2.9012(6) / O4-S1-O2 / 110.65(9)
N1-O4 / 2.9012(6) / O3-S1-O1 / 109.52(9)
N1-O4 / 2.9012(6) / O4-S1-O1 / 108.79(9)
N1-O4 / 2.9012(6) / O2-S1-O1 / 109.92(8)
Mean / 2.90
Fe1-O1 / 1.9968(13)
Fe1-O1 / 1.9968(13)
Fe1-O1 / 1.9968(13)
Fe1-O1 / 1.9968(13)
Fe1-O1 / 1.9968(13)
Fe1-O1 / 1.9968(13)
Mean / 1.97
Fe2-OW5 / 2.0716(16)
Fe2-OW5 / 2.0716(16)
Fe2-O2 / 2.0806(15)
Fe2-O2 / 2.0806(15)
Fe2-O4 / 2.1214(16)
Fe2-O4 / 2.1214(16)
Mean / 2.09
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Al1-WAT1 / 1.857(6)
Mean / 1.86
S1-O3 / 1.4655(15)
S1-O4 / 1.4709(15)
S1-O2 / 1.4712(15)
S1-O1 / 1.4838(14)
Mean / 1.47
Tab. S27. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-NH4-Mn.
NH4-MnN1-O4 / 2.9151(1) / O3-S1-O4 / 110.11(12)
N1-O4 / 2.9151(1) / O3-S1-O2 / 107.58(13)
N1-O4 / 2.9151(1) / O4-S1-O2 / 110.10(12)
N1-O4 / 2.9151(1) / O3-S1-O1 / 110.16(12)
N1-O4 / 2.9151(1) / O4-S1-O1 / 109.14(12)
N1-O4 / 2.9151(1) / O2-S1-O1 / 109.75(11)
Mean / 2.92
Fe1-O1 / 2.0428(18)
Fe1-O1 / 2.0428(18)
Fe1-O1 / 2.0428(18)
Fe1-O1 / 2.0428(18)
Fe1-O1 / 2.0428(18)
Fe1-O1 / 2.0429(18)
Mean / 2.04
Fe2-O2 / 2.099(2)
Fe2-O2 / 2.099(2)
Fe2-OW5 / 2.114(2)
Fe2-OW5 / 2.114(2)
Fe2-O4 / 2.149(2)
Fe2-O4 / 2.149(2)
Mean / 2.12
Al1-WAT1 / 1.872(8)
Al1-WAT1 / 1.872(8)
Al1-WAT1 / 1.872(8)
Al1-WAT1 / 1.872(8)
Al1-WAT1 / 1.872(8)
Al1-WAT1 / 1.873(8)
Al1-WAT1 / 1.873(8)
Al1-WAT1 / 1.873(8)
Al1-WAT1 / 1.873(8)
Al1-WAT1 / 1.873(8)
Al1-WAT1 / 1.873(8)
Al1-WAT1 / 1.873(8)
Mean / 1.87
S1-O3 / 1.462(2)
S1-O4 / 1.469(2)
S1-O2 / 1.475(2)
S1-O1 / 1.4784(19)
Mean / 1.47
Tab. S28. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-Fe100A.
Fe100AK1-O4 / 2.8649(16) / O3-S1-O2 / 107.89(10)
K1-O4 / 2.8649(16) / O3-S1-O4 / 109.68(10)
K1-O4 / 2.8649(16) / O2-S1-O4 / 111.01(10)
K1-O4 / 2.8649(16) / O3-S1-O1 / 109.82(10)
K1-O4 / 2.8649(16) / O2-S1-O1 / 109.55(10)
K1-O4 / 2.8649(16) / O4-S1-O1 / 108.89(10)
K1-O3 / 3.2913(19)
K1-O3 / 3.2913(19)
K1-O3 / 3.2913(19)
K1-O3 / 3.2913(19)
K1-O3 / 3.2913(19)
K1-O3 / 3.2914(19)
Mean / 3.08
Fe1-O1 / 2.0053(15)
Fe1-O1 / 2.0054(15)
Fe1-O1 / 2.0054(15)
Fe1-O1 / 2.0054(15)
Fe1-O1 / 2.0054(15)
Fe1-O1 / 2.0055(15)
Mean / 2.01
Fe2-OW5 / 2.0643(18)
Fe2-OW5 / 2.0644(18)
Fe2-O2 / 2.0757(16)
Fe2-O2 / 2.0758(16)
Fe2-O4 / 2.1120(18)
Fe2-O4 / 2.1121(18)
Mean / 2.08
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Al1-WAT1 / 1.853(7)
Mean / 1.85
S1-O3 / 1.4633(17)
S1-O2 / 1.4694(17)
S1-O4 / 1.4713(17)
S1-O1 / 1.4836(15)
Mean
Tab. S29. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in synthetic voltaite-Zn100.
Zn100K1-O4 / 2.856(3) / O3-S1-O4 / 109.29(18)
K1-O4 / 2.856(3) / O3-S1-O2 / 107.52(19)
K1-O4 / 2.856(3) / O4-S1-O2 / 110.58(18)
K1-O4 / 2.856(3) / O3-S1-O1 / 110.48(17)
K1-O4 / 2.856(3) / O4-S1-O1 / 109.44(16)
K1-O4 / 2.856(3) / O2-S1-O1 / 109.51(17)
K1-O3 / 3.189(3)
K1-O3 / 3.189(3)
K1-O3 / 3.189(3)
K1-O3 / 3.189(3)
K1-O3 / 3.189(3)
K1-O3 / 3.189(3)
Mean / 3.02
Fe1-O1 / 2.021(3)
Fe1-O1 / 2.021(3)
Fe1-O1 / 2.021(3)
Fe1-O1 / 2.021(3)
Fe1-O1 / 2.021(3)
Fe1-O1 / 2.021(3)
Mean / 2.02
Zn2-O2 / 2.031(3)
Zn2-O2 / 2.031(3)
Zn2-OW5 / 2.040(3)
Zn2-OW5 / 2.040(3)
Zn2-O4 / 2.087(3)
Zn2-O4 / 2.087(3)
Mean / 2.05
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Al1-WAT1 / 1.829(18)
Mean / 1.83
S1-O3 / 1.460(3)
S1-O4 / 1.472(3)
S1-O2 / 1.473(3)
S1-O1 / 1.482(3)
Mean / 1.47
Tab. S30. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in the Fe-Mg synthetic voltaites.
Fe80Mg20 / Fe60Mg40 / Fe40Mg60 / Fe20Mg80K1-O4 / 2.8610(15) / 2.8531(19) / 2.850(2) / 2.8490(14)
K1-O4 / 2.8610(15) / 2.8531(19) / 2.850(2) / 2.8490(14)
K1-O4 / 2.8610(15) / 2.8531(19) / 2.850(2) / 2.8490(14)
K1-O4 / 2.8610(15) / 2.8532(19) / 2.850(2) / 2.8490(14)
K1-O4 / 2.8610(15) / 2.8532(19) / 2.850(2) / 2.8490(14)
K1-O4 / 2.8611(15) / 2.8532(19) / 2.850(2) / 2.8490(14)
K1-O3 / 3.2894(18) / 3.286(2) / 3.280(2) / 3.2626(17)
K1-O3 / 3.2894(18) / 3.286(2) / 3.280(2) / 3.2626(17)
K1-O3 / 3.2895(18) / 3.286(2) / 3.280(2) / 3.2626(17)
K1-O3 / 3.2895(18) / 3.286(2) / 3.280(2) / 3.2626(17)
K1-O3 / 3.2895(18) / 3.286(2) / 3.280(2) / 3.2626(17)
K1-O3 / 3.2895(18) / 3.286(2) / 3.280(2) / 3.2626(17)
Mean / 3.08 / 3.07 / 3.07 / 3.06
Fe1-O1 / 2.0049(14) / 2.0037(17) / 2.0019(18) / 2.0036(13)
Fe1-O1 / 2.0049(14) / 2.0038(17) / 2.0020(18) / 2.0036(13)
Fe1-O1 / 2.0049(14) / 2.0038(17) / 2.0020(18) / 2.0036(13)
Fe1-O1 / 2.0049(14) / 2.0038(17) / 2.0020(18) / 2.0036(13)
Fe1-O1 / 2.0050(14) / 2.0038(17) / 2.0020(18) / 2.0036(13)
Fe1-O1 / 2.0051(14) / 2.0038(17) / 2.0021(18) / 2.0037(13)
Mean / 2.00 / 2.00 / 2.00 / 2.00
Fe2-OW5 / 2.0590(17) / 2.038(2) / 2.036(2) / 2.0434(16)
Fe2-OW5 / 2.0591(17) / 2.038(2) / 2.036(2) / 2.0435(16)
Fe2-O2 / 2.0654(16) / 2.0592(19) / 2.046(2) / 2.0296(15)
Fe2-O2 / 2.0655(16) / 2.0593(19) / 2.046(2) / 2.0296(15)
Fe2-O4 / 2.1097(17) / 2.105(2) / 2.097(2) / 2.0851(16)
Fe2-O4 / 2.1098(17) / 2.105(2) / 2.097(2) / 2.0851(16)
Mean / 2.08 / 2.07 / 2.06 / 2.05
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Al1-WAT1 / 1.856(6) / 1.849(7) / 1.857(8) / 1.856(7)
Mean / 1.86 / 1.85 / 1.86 / 1.86
S1-O3 / 1.4640(17) / 1.460(2) / 1.461(2) / 1.4603(16)
S1-O4 / 1.4684(16) / 1.468(2) / 1.471(2) / 1.4698(15)
S1-O2 / 1.4726(16) / 1.470(2) / 1.473(2) / 1.4729(15)
S1-O1 / 1.4849(15) / 1.4858(18) / 1.486(2) / 1.4836(14)
Mean / 1.47 / 1.47 / 1.47 / 1.47
O3-S1-O4 / 109.63(10) / 109.45(12) / 109.58(13) / 109.52(9)
O3-S1-O2 / 107.96(10) / 108.15(12) / 108.10(13) / 107.99(9)
O4-S1-O2 / 111.00(10) / 111.12(12) / 110.87(13) / 110.74(9)
O3-S1-O1 / 109.79(9) / 109.75(11) / 109.79(12) / 109.90(9)
O4-S1-O1 / 108.86(9) / 108.79(11) / 108.84(12) / 108.99(9)
O2-S1-O1 / 109.58(9) / 109.57(11) / 109.65(12) / 109.70(9)
Tab. S31. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in the Fe-Zn synthetic voltaites.
Fe80Zn20 / Fe60Zn40 / Fe40Zn60 / Fe20Zn80K1-O4 / 2.8620(19) / 2.8578(15) / 2.8605(17) / 2.8561(13)
K1-O4 / 2.8620(19) / 2.8579(15) / 2.8605(17) / 2.8561(13)
K1-O4 / 2.8620(19) / 2.8579(15) / 2.8605(17) / 2.8561(13)
K1-O4 / 2.8621(19) / 2.8579(15) / 2.8605(17) / 2.8561(13)
K1-O4 / 2.8621(19) / 2.8579(15) / 2.8605(17) / 2.8562(13)
K1-O4 / 2.8621(19) / 2.8579(15) / 2.8606(17) / 2.8562(13)
K1-O3 / 3.278(2) / 3.2746(18) / 3.251(2) / 3.2482(16)
K1-O3 / 3.278(2) / 3.2747(18) / 3.251(2) / 3.2482(16)
K1-O3 / 3.278(2) / 3.2747(18) / 3.251(2) / 3.2483(16)
K1-O3 / 3.278(2) / 3.2748(18) / 3.251(2) / 3.2483(16)
K1-O3 / 3.278(2) / 3.2748(18) / 3.251(2) / 3.2483(16)
K1-O3 / 3.278(2) / 3.2748(18) / 3.251(2) / 3.2483(16)
Mean / 3.07 / 3.07 / 3.06 / 3.05
Fe1-O1 / 2.0084(17) / 2.0081(14) / 2.0122(16) / 2.0104(12)
Fe1-O1 / 2.0084(17) / 2.0082(14) / 2.0122(16) / 2.0104(12)
Fe1-O1 / 2.0085(17) / 2.0082(14) / 2.0122(16) / 2.0104(12)
Fe1-O1 / 2.0085(17) / 2.0082(14) / 2.0122(16) / 2.0104(12)
Fe1-O1 / 2.0085(17) / 2.0082(14) / 2.0123(16) / 2.0105(12)
Fe1-O1 / 2.0085(17) / 2.0083(14) / 2.0123(16) / 2.0105(12)
Mean / 2.01 / 2.01 / 2.01 / 2.01
Fe2-OW5 / 2.063(2) / 2.0549(18) / 2.0528(18) / 2.0378(15)
Fe2-OW5 / 2.063(2) / 2.0549(18) / 2.0528(18) / 2.0379(15)
Fe2-O2 / 2.0688(19) / 2.0623(16) / 2.0561(17) / 2.0485(14)
Fe2-O2 / 2.0688(19) / 2.0623(16) / 2.0563(17) / 2.0486(14)
Fe2-O4 / 2.112(2) / 2.1122(17) / 2.1064(18) / 2.1050(14)
Fe2-O4 / 2.112(2) / 2.1123(17) / 2.1065(18) / 2.1051(14)
Mean / 2.08 / 2.08 / 2.07 / 2.06
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Al1-WAT1 / 1.848(8) / 1.854(6) / 1.844(8) / 1.847(6)
Mean / 1.85 / 1.85 / 1.84 / 1.85
S1-O3 / 1.4618(19) / 1.4647(17) / 1.4620(18) / 1.4625(14)
S1-O4 / 1.470(2) / 1.4704(16) / 1.4667(17) / 1.4694(13)
S1-O2 / 1.4719(19) / 1.4730(16) / 1.4714(17) / 1.4754(14)
S1-O1 / 1.4831(18) / 1.4826(15) / 1.4837(17) / 1.4859(13)
Mean / 1.47 / 1.47 / 1.47 / 1.47
O3-S1-O4 / 109.40(12) / 109.55(10) / 109.62(10) / 109.63(8)
O3-S1-O2 / 107.99(12) / 107.77(10) / 107.72(11) / 107.61(9)
O4-S1-O2 / 111.03(12) / 110.95(10) / 110.98(10) / 110.97(8)
O3-S1-O1 / 110.02(11) / 109.86(9) / 109.95(10) / 109.95(8)
O4-S1-O1 / 108.81(11) / 109.15(9) / 109.12(10) / 109.18(8)
O2-S1-O1 / 109.58(11) / 109.55(9) / 109.43(10) / 109.48(8)
Tab. S32. Selected geometric parameters (Å) and angles (°) for the coordination polyhedra in the Mg-Zn synthetic voltaites.
Mg80Zn20 / Mg60Zn40 / Mg40Zn60 / Mg20Zn80K1-O4 / 2.8468(17) / 2.8518(16) / 2.8551(16) / 2.8564(16)
K1-O4 / 2.8468(17) / 2.8519(16) / 2.8551(16) / 2.8564(16)
K1-O4 / 2.8469(17) / 2.8519(16) / 2.8551(16) / 2.8564(16)
K1-O4 / 2.8469(17) / 2.8519(17) / 2.8551(16) / 2.8564(16)
K1-O4 / 2.8469(17) / 2.8519(16) / 2.8551(16) / 2.8564(16)
K1-O4 / 2.8469(17) / 2.8519(17) / 2.8551(16) / 2.8564(16)
K1-O3 / 3.217(2) / 3.210(2) / 3.2006(19) / 3.1914(19)
K1-O3 / 3.217(2) / 3.210(2) / 3.2007(19) / 3.1914(19)
K1-O3 / 3.217(2) / 3.210(2) / 3.2007(19) / 3.191(2)
K1-O3 / 3.217(2) / 3.210(2) / 3.2007(19) / 3.191(2)
K1-O3 / 3.217(2) / 3.210(2) / 3.2007(19) / 3.191(2)
K1-O3 / 3.217(2) / 3.210(2) / 3.2008(19) / 3.1915(19)
Mean / 3.03 / 3.03 / 3.03 / 3.02
Fe1-O1 / 2.0122(16) / 2.0143(16) / 2.0168(15) / 2.0204(15)
Fe1-O1 / 2.0123(16) / 2.0144(16) / 2.0170(15) / 2.0204(15)
Fe1-O1 / 2.0123(16) / 2.0144(16) / 2.0170(15) / 2.0204(15)
Fe1-O1 / 2.0123(16) / 2.0144(16) / 2.0170(15) / 2.0204(15)
Fe1-O1 / 2.0123(16) / 2.0144(16) / 2.0170(15) / 2.0204(15)
Fe1-O1 / 2.0123(16) / 2.0145(16) / 2.0170(15) / 2.0204(15)
Mean / 2.01 / 2.01 / 2.02 / 2.02
Zn1-O2 / 2.0139(18) / 2.0173(18) / 2.0221(17) / 2.0244(17)
Zn1-O2 / 2.0139(18) / 2.0174(18) / 2.0221(17) / 2.0245(17)
Zn1-OW5 / 2.0330(19) / 2.0330(19) / 2.0371(17) / 2.0375(17)
Zn1-OW5 / 2.0330(19) / 2.0331(19) / 2.0371(17) / 2.0375(17)
Zn1-O4 / 2.0733(18) / 2.0771(18) / 2.0825(17) / 2.0850(17)
Zn1-O4 / 2.0734(18) / 2.0772(18) / 2.0825(17) / 2.0851(17)
Mean / 2.04 / 2.04 / 2.05 / 2.05
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Al1-WAT1 / 1.856(10) / 1.869(10) / 1.862(10) / 1.853(10)
Mean / 1.86 / 1.87 / 1.86 / 1.85
S1-O3 / 1.4603(19) / 1.4603(18) / 1.4588(17) / 1.4596(17)
S1-O4 / 1.4686(18) / 1.4705(17) / 1.4692(16) / 1.4709(16)
S1-O2 / 1.4732(18) / 1.4749(17) / 1.4727(16) / 1.4765(17)
S1-O2 / 1.4807(17) / 1.4812(16) / 1.4807(15) / 1.4790(15)
Mean / 1.47 / 1.47 / 1.47 / 1.47
O3-S1-O4 / 109.35(11) / 109.41(11) / 109.33(10) / 109.28(10)
O3-S1-O2 / 107.72(11) / 107.60(11) / 107.67(10) / 107.57(10)
O4-S1-O2 / 110.82(11) / 110.71(10) / 110.52(10) / 110.57(10)
O3-S1-O1 / 110.28(10) / 110.33(10) / 110.46(10) / 110.52(9)
O4-S1-O1 / 109.16(10) / 109.31(10) / 109.28(9) / 109.39(9)
O2-S1-O1 / 109.51(10) / 109.46(10) / 109.57(9) / 109.50(9)