American Mineralogist Crystal Structure Database

45 matching records for this search.

Wadsleyite
Download hom/wadsleyite.pdf
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
Polymorphs of low and high density
Locality: hypothetical
_database_code_amcsd 0000277
8.16 11.68 5.71 90 90 90 Ibmm
atom     x     y     z
Si   .1303 .1255   .25
Mg1  .2297     0   .75
Mg2    .25   .25   .75
Mg3      0 .3701     0
O1   .0300     0   .25
O2   .4799     0   .75
O3   .0040 .2348   .25
O4   .2557 .3751 .0168
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View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Horiuchi H, Sawamoto H
Download am/vol66/AM66_568.pdf
American Mineralogist 66 (1981) 568-575
Beta-Mg2SiO4: Single-crystal X-ray diffraction study
case 1
_database_code_amcsd 0000834
5.6983 11.4380 8.2566 90 90 90 Imma
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg1      0     0     0 0.0025 0.0011 0.0017      0      0      0
Mg2      0   .25 .9701 0.0035 0.0008 0.0013      0      0      0
Mg3    .25 .1276   .25 0.0030 0.0008 0.0017      0 -.0003      0
Si1      0 .1198 .6168 0.0016 0.0004 0.0008      0      0      0
O1       0   .25 .2166 0.0029 0.0007 0.0014      0      0      0
O2       0   .25 .7164 0.0034 0.0001 0.0013      0      0      0
O3       0 .9900 .2558 0.0033 0.0005 0.0011      0      0 -.0001
O4   .2615 .1225 .9925 0.0026 0.0006 0.0013 -.0001 0.0002      0
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Wadsleyite
Download hom/wadsleyite.pdf
Horiuchi H, Sawamoto H
Download am/vol66/AM66_568.pdf
American Mineralogist 66 (1981) 568-575
Beta-Mg2SiO4: Single-crystal X-ray diffraction study
case 2
_database_code_amcsd 0000835
5.6983 11.4380 8.2566 90 90 90 Imma
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si       0 .1198 .6168  .0017 .00045  .0009      0      0      0
Mg1      0     0     0  .0012  .0007  .0011      0      0      0
Mg2      0   .25 .9701  .0034  .0008  .0012      0      0      0
Mg3    .25 .1276   .25  .0028  .0008  .0016      0 -.0003      0
O1       0   .25 .2166  .0029  .0007  .0014      0      0      0
O2       0   .25 .7164  .0034  .0002  .0014      0      0      0
O3       0 .9900 .2559  .0034  .0005  .0011      0      0 -.0001
O4   .2616 .1225 .9925  .0028  .0006  .0013 -.0001  .0002      0
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Wadsleyite
Download hom/wadsleyite.pdf
Smyth J R, Kawamoto T, Jacobsen S D, Swope R J, Hervig R L, Holloway J R
Download am/vol82/AM82_270.pdf
American Mineralogist 82 (1997) 270-275
Crystal structure of monoclinic hydrous wadsleyite [beta-(Mg,Fe)2SiO4]
Note: occupancies of octahedral sites are estimates
_database_code_amcsd 0001873
5.6715 11.582 8.258 90 90.397 90 *I2/m
.25 .25 .25
atom      x      y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1       0      0      0  .92       .0242  .0117  .0247  .0006  .0033  .0035
Mg2   .0012    .25  .9709  .92       .0163  .0104  .0123      0  .0001      0
Mg3a    .25  .1222    .25  .77       .0139  .0175  .0137      0 -.0015      0
Mg3b    .75  .3783    .25  .83       .0149  .0167  .0130      0  .0019      0
Si1   .0002 .12123 .61558  .92       .0096  .0066  .0088  .0003      0 -.0004
Si2    .498   .137   .128 .024 .014
H1     .016    .25   .285 .355  .05
O1   -.0006    .25  .2256             .012   .016   .017      0      0      0
O2   -.0008    .25  .7166             .015  .0117  .0133      0  .0004      0
O3    .0007  .0124  .7436             .016  .0157   .016  .0002 -.0008 -.0001
O4a   .2601  .1242  .9946            .0134  .0100  .0166  .0004 -.0006  .0008
O4b   .7412  .3759  .9956            .0131  .0096  .0159  .0005  .0001      0
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Wadsleyite
Download hom/wadsleyite.pdf
Woodland A B, Angel R J
Download am/vol83/AM83_404.pdf
American Mineralogist 83 (1998) 404-408
Crystal structure of a new spinelloid with the wadsleyite structure in the
system Fe2SiO4-Fe3O4 and implications for the Earth's mantle
Fe2.45Si.55O4
_database_code_amcsd 0001980
5.8559 11.8936 8.3684 90 90 90 Imma
atom     x      y      z occ B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Fe1      0      0      0      .0067 .00174  .0033      0       0  .00000
Fe2      0    .25 .96966      .0062 .00170  .0028      0       0       0
Fe3    .25 .12496    .25      .0082 .00194 .00300      0 -.00003       0
Si       0 .11991  .6180 .55  .0051 .00144 .00249      0       0  .00000
Fe       0 .11991  .6180 .45  .0051 .00144 .00249      0       0       0
O1       0    .25  .2255      .0057  .0022  .0031      0       0       0
O2       0    .25  .7234      .0065  .0047  .0033      0       0       0
O3       0 -.0041  .2544      .0042  .0038  .0042      0       0  -.0017
O4   .2556  .1222  .0014      .0092  .0038  .0039 .00012  -.0018 -.00005
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 0.00 GPa, X = .00
_database_code_amcsd 0002439
5.6978 11.4620 8.2571 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9698
Mg3    .25 .1269   .25
Si       0 .1199 .6165
O1       0   .25 .2182
O2       0   .25 .7157
O3       0 .9898 .2565
O4   .2601 .1226 .9931
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 2.72 GPa, X = .00
_database_code_amcsd 0002440
5.6731 11.4114 8.2067 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9708
Mg3    .25 .1274   .25
Si       0 .1201 .6170
O1       0   .25 .2197
O2       0   .25 .7162
O3       0 .9890 .2557
O4   .2597 .1216 .9928
Download AMC data (View Text File)
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 5.23 GPa, X = .00
_database_code_amcsd 0002441
5.6515 11.3688 8.1630 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9711
Mg3    .25 .1273   .25
Si       0 .1199 .6170
O1       0   .25 .2204
O2       0   .25 .7184
O3       0 .9900 .2549
O4   .2601 .1226 .9927
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View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 6.80 GPa, X = .00
_database_code_amcsd 0002442
5.6390 11.3432 8.1389 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9715
Mg3    .25 .1273   .25
Si       0 .1199 .6173
O1       0   .25 .2203
O2       0   .25 .7173
O3       0 .9905 .2546
O4   .2596 .1221 .9929
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 8.49 GPa, X = .00
_database_code_amcsd 0002443
5.6261 11.3158 8.1132 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9713
Mg3    .25 .1275   .25
Si       0 .1199 .6173
O1       0   .25 .2208
O2       0   .25 .7192
O3       0 .9907 .2550
O4   .2591 .1222 .9929
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 10.12 GPa, X = .00
_database_code_amcsd 0002444
5.6137 11.2918 8.0895 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9716
Mg3    .25 .1270   .25
Si       0 .1199 .6173
O1       0   .25 .2208
O2       0   .25 .7201
O3       0 .9914 .2545
O4   .2589 .1228 .9936
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = .00 GPa, X = .25
_database_code_amcsd 0002445
5.7194 11.5114 8.3021 90 90 90 Imma
atom     x     y     z  occ
Mg1      0     0     0 .712
Fe1      0     0     0 .288
Mg2      0   .25 .9706 .868
Fe2      0   .25 .9706 .132
Mg3    .25 .1255   .25 .710
Fe3    .25 .1255   .25 .290
Si       0 .1209 .6166
O1       0   .25 .2174
O2       0   .25 .7163
O3       0 .9875 .2563
O4   .2626 .1231 .9924
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 2.72 GPa, X = .25
_database_code_amcsd 0002446
5.6951 11.4628 8.2515 90 90 90 Imma
atom     x     y     z  occ
Mg1      0     0     0 .712
Fe1      0     0     0 .288
Mg2      0   .25 .9711 .868
Fe2      0   .25 .9711 .132
Mg3    .25 .1254   .25 .710
Fe3    .25 .1254   .25 .290
Si       0 .1209 .6170
O1       0   .25 .2206
O2       0   .25 .7179
O3       0 .9888 .2565
O4   .2633 .1232 .9918
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 5.23 GPa, X = .25
_database_code_amcsd 0002447
5.6737 11.4201 8.2082 90 90 90 Imma
atom     x     y     z  occ
Mg1      0     0     0 .712
Fe1      0     0     0 .288
Mg2      0   .25 .9709 .868
Fe2      0   .25 .9709 .132
Mg3    .25 .1256   .25 .710
Fe3    .25 .1256   .25 .290
Si       0 .1211 .6171
O1       0   .25 .2207
O2       0   .25 .7184
O3       0 .9887 .2554
O4   .2623 .1239 .9924
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 6.80 GPa, X = .25
_database_code_amcsd 0002448
5.6605 11.3940 8.1828 90 90 90 Imma
atom     x     y     z  occ
Mg1      0     0     0 .712
Fe1      0     0     0 .288
Mg2      0   .25 .9707 .868
Fe2      0   .25 .9707 .132
Mg3    .25 .1253   .25 .710
Fe3    .25 .1253   .25 .290
Si       0 .1208 .6172
O1       0   .25 .2217
O2       0   .25 .7187
O3       0 .9887 .2556
O4   .2624 .1238 .9925
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 8.49 GPa, X = .25
_database_code_amcsd 0002449
5.6485 11.3707 8.1594 90 90 90 Imma
atom     x     y     z  occ
Mg1      0     0     0 .712
Fe1      0     0     0 .288
Mg2      0   .25 .9719 .868
Fe2      0   .25 .9719 .132
Mg3    .25 .1257   .25 .710
Fe3    .25 .1257   .25 .290
Si       0 .1209 .6171
O1       0   .25 .2220
O2       0   .25 .7193
O3       0 .9887 .2542
O4   .2622 .1247 .9924
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Weinberger M B, Yang H, Prewitt C T
Download am/vol85/AM85_770.pdf
American Mineralogist 85 (2000) 770-777
Comparative high-pressure crystal chemistry of wadsleyite,
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
Sample: P = 10.12 GPa, X = .25
_database_code_amcsd 0002450
5.6365 11.3464 8.1358 90 90 90 Imma
atom     x     y     z  occ
Mg1      0     0     0 .712
Mg1      0     0     0 .288
Mg2      0   .25 .9719 .868
Fe2      0   .25 .9719 .132
Mg3    .25 .1254   .25 .710
Fe3    .25 .1254   .25 .290
Si       0 .1211 .6175
O1       0   .25 .2222
O2       0   .25 .7198
O3       0 .9886 .2544
O4   .2613 .1248 .9925
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Yang H, Prewitt C T
Download am/vol85/AM85_778.pdf
American Mineralogist 85 (2000) 778-783
High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
Pressure = 0.00 GPa
_database_code_amcsd 0002451
5.8490 11.8557 8.3772 90 90 90 Imma
atom     x     y     z occ Biso
Fe1      0     0     0      .67
Fe2      0   .25 .9693      .51
Fe3    .25 .1246   .25      .71
SiT      0 .1202 .6179 .67  .44
FeT      0 .1202 .6179 .33  .44
O1       0   .25 .2257       .9
O2       0   .25 .7207      1.3
O3       0 .9920 .2548       .9
O4   .2579 .1223 .9991      1.1
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Yang H, Prewitt C T
Download am/vol85/AM85_778.pdf
American Mineralogist 85 (2000) 778-783
High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
Pressure = 1.95 GPa
_database_code_amcsd 0002452
5.8286 11.8205 8.3481 90 90 90 Imma
atom     x     y     z occ Biso
Fe1      0     0     0      .68
Fe2      0   .25 .9699      .46
Fe3    .25 .1245   .25      .68
SiT      0 .1202 .6184 .67  .45
FeT      0 .1202 .6184 .33  .45
O1       0   .25 .2259       .9
O2       0   .25 .7208      1.6
O3       0 .9926 .2545      1.1
O4   .2578 .1225 .9992      1.0
Download AMC data (View Text File)
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Yang H, Prewitt C T
Download am/vol85/AM85_778.pdf
American Mineralogist 85 (2000) 778-783
High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
Pressure = 3.80 GPa
_database_code_amcsd 0002453
5.8076 11.7804 8.3147 90 90 90 Imma
atom     x     y     z occ Biso
Fe1      0     0     0      .69
Fe2      0   .25 .9703      .51
Fe3    .25 .1246   .25      .68
SiT      0 .1202 .6183 .67  .47
FeT      0 .1202 .6183 .33  .47
O1       0   .25 .2272       .7
O2       0   .25 .7237      1.3
O3       0 .9931 .2548      1.0
O4   .2578 .1227 .9996      1.0
Download AMC data (View Text File)
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Yang H, Prewitt C T
Download am/vol85/AM85_778.pdf
American Mineralogist 85 (2000) 778-783
High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
Pressure = 5.45 GPa
_database_code_amcsd 0002454
5.7889 11.7496 8.2898 90 90 90 Imma
atom     x     y     z occ Biso
Fe1      0     0     0      .67
Fe2      0   .25 .9706      .56
Fe3    .25 .1245   .25      .72
SiT      0 .1204 .6187 .67  .47
FeT      0 .1204 .6187 .33  .47
O1       0   .25 .2281       .7
O2       0   .25 .7235      1.2
O3       0 .9933 .2540      1.2
O4   .2571 .1231 .9996       .9
Download AMC data (View Text File)
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Yang H, Prewitt C T
Download am/vol85/AM85_778.pdf
American Mineralogist 85 (2000) 778-783
High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
Pressure = 7.35 GPa
_database_code_amcsd 0002455
5.7721 11.7214 8.2658 90 90 90 Imma
atom     x     y     z occ Biso
Fe1      0     0     0      .67
Fe2      0   .25 .9711      .59
Fe3    .25 .1244   .25      .75
SiT      0 .1204 .6191 .67  .44
FeT      0 .1204 .6191 .33  .44
O1       0   .25 .2282       .6
O2       0   .25 .7251      1.5
O3       0 .9935 .2535      1.1
O4   .2579 .1234 .9989       .9
Download AMC data (View Text File)
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Wadsleyite
Download hom/wadsleyite.pdf
Hazen R M, Yang H, Prewitt C T
Download am/vol85/AM85_778.pdf
American Mineralogist 85 (2000) 778-783
High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
Pressure = 8.95 GPa
_database_code_amcsd 0002456
5.7557 11.6949 8.2433 90 90 90 Imma
atom     x     y     z occ Biso
Fe1      0     0     0      .62
Fe2      0   .25 .9715      .61
Fe3    .25 .1244   .25      .73
SiT      0 .1204 .6194 .67  .42
FeT      0 .1204 .6194 .33  .42
O1       0   .25 .2305       .7
O2       0   .25 .7243      1.3
O3       0 .9933 .2532      1.2
O4   .2573 .1233 .9985      1.0
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Wadsleyite
Download hom/wadsleyite.pdf
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
Download am/vol90/AM90_61.pdf
American Mineralogist 90 (2005) 61-70
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
Sample: ~150 wt ppm H2O
_database_code_amcsd 0003663
5.6998 11.4383 8.2573 90 90 90 Imma
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00440  .0047  .0036  .0049      0       0 -.00038
Mg2       0    .25 .97029 .00437  .0052  .0040  .0039      0       0       0
Mg3     .25 .12748    .25 .00470  .0042  .0044  .0056      0 -.00087       0
Si        0 .11978 .61685 .00305 .00302 .00288 .00324      0       0  .00018
O1        0    .25 .21689 .00441  .0044  .0040  .0048      0       0       0
O2        0    .25 .71691 .00473  .0066  .0032  .0043      0       0       0
O3        0 .98983 .25540 .00504  .0057  .0049  .0046      0       0   .0011
O4   .26133 .12261 .99250 .00473  .0045  .0049  .0048  .0000  .00080   .0001
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Wadsleyite
Download hom/wadsleyite.pdf
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
Download am/vol90/AM90_61.pdf
American Mineralogist 90 (2005) 61-70
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
Sample: ~3200 wt ppm H2O
_database_code_amcsd 0003664
5.6941 11.4597 8.2556 90 90 90 Imma
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00647  .0068  .0049  .0077      0       0  .00015
Mg2       0    .25 .97035 .00547  .0064  .0048  .0052      0       0       0
Mg3     .25 .12650    .25 .00571  .0050  .0064  .0057      0 -.00072       0
Si        0 .12011 .61651 .00367 .00348 .00373 .00379      0       0  .00003
O1        0    .25 .21848 .00600  .0048  .0064  .0068      0       0       0
O2        0    .25 .71663 .00541  .0077  .0042  .0044      0       0       0
O3        0 .98934 .25571 .00579  .0068  .0055  .0050      0       0   .0011
O4   .26098 .12288 .99297 .00559  .0049  .0060  .0058  .0000  .00087   .0001
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Wadsleyite
Download hom/wadsleyite.pdf
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
Download am/vol90/AM90_61.pdf
American Mineralogist 90 (2005) 61-70
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
Sample: ~9600 wt ppm H2O
_database_code_amcsd 0003665
5.6890 11.4830 8.2527 90 90 90 Imma
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00804  .0093  .0049  .0099      0       0   .0009
Mg2       0    .25 .97013 .00584  .0073  .0048  .0054      0       0       0
Mg3     .25 .12516    .25 .00660  .0054  .0084  .0060      0 -.00077       0
Si        0 .12033 .61619 .00460 .00479 .00470 .00432      0       0 -.00017
O1        0    .25 .21995 .00702  .0051  .0084  .0076      0       0       0
O2        0    .25 .71649 .00622  .0085  .0061  .0040      0       0       0
O3        0 .98863 .25578 .00663  .0068  .0074  .0058      0       0   .0007
O4   .26092 .12317 .99359 .00615  .0056  .0067  .0062  .0003  .00071   .0003
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Wadsleyite
Download hom/wadsleyite.pdf
Holl C M, Smyth J R, Jacobsen S D, Frost D J
Download am/vol93/AM93_598.pdf
American Mineralogist 93 (2008) 598-607
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4)
Locality: synthetic
Sample: SS0401, 1.66 wt% H2O
_database_code_amcsd 0004543
5.6807 11.5243 8.2515 90 90.090 90 *I2/m
.25 .25 .25
atom         x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
MgM1         0      0      0       .0124  .0137  .0069  .0165 -.0005 -.0007   .0028
MgM2   -.00014    .25 .97051       .0069  .0085  .0047  .0076      0  .0000       0
MgM3a      .25 .12299    .25 .871  .0087  .0067  .0106  .0078      0 -.0005       0
WatM3a     .25 .12299    .25 .129  .0087  .0067  .0106  .0078      0 -.0005       0
MgM3b      .75 .37703    .25 .857  .0093  .0071  .0120  .0086  .0003      0       0
WatM3b     .75 .37703    .25 .129  .0093  .0071  .0120  .0086  .0003      0       0
Si      .00000 .12083 .61574      .00666  .0063  .0065  .0072 .00017  .0000 -.00023
O1       .0002    .25  .2237       .0086  .0068  .0091  .0100      0  .0008       0
O2       .0002    .25  .7163       .0076  .0090  .0070  .0068      0  .0007       0
O3      -.0003 .01245 .74375       .0087  .0088  .0090  .0083 -.0003  .0002   .0005
O4       .2605 .12355 .99419       .0072  .0075  .0056  .0085  .0006  .0002   .0006
O4b      .7389 .37644 .99419       .0074  .0074  .0067  .0080 -.0006  .0011  -.0009
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Wadsleyite
Download hom/wadsleyite.pdf
Holl C M, Smyth J R, Jacobsen S D, Frost D J
Download am/vol93/AM93_598.pdf
American Mineralogist 93 (2008) 598-607
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4)
Locality: synthetic
Sample: SS0402, 1.18 wt% H2O
_database_code_amcsd 0004544
5.6862 11.5023 8.2526 90 90.013 90 Imma
atom       x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM1       0      0      0       .0122  .0080  .0146  .0116      0      0  .0013
MgM2       0    .25 .97034       .0098  .0066  .0073  .0079      0      0      0
MgM3     .25 .12426    .25 .8900 .0075  .0110  .0076  .0087      0 -.0007      0
WatM3    .25 .12426    .25 .0916 .0075  .0110  .0076  .0087      0 -.0007      0
Si         0 .12059 .61601       .0069  .0068  .0062 .00665      0      0 -.0001
O1         0    .25  .2214       .0061  .0099  .0099  .0086      0      0      0
O2         0    .25  .7160       .0092  .0074  .0061  .0076      0      0      0
O3         0 .98816 .25591       .0096  .0081  .0071  .0083      0      0      0
O4    .26118 .12338 .99381       .0067  .0079  .0077 .00744  .0003  .0011  .0002
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Wadsleyite
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Holl C M, Smyth J R, Jacobsen S D, Frost D J
Download am/vol93/AM93_598.pdf
American Mineralogist 93 (2008) 598-607
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4)
Locality: synthetic
Sample: SS0403, 0.38 wt% H2O
_database_code_amcsd 0004545
5.6951 11.4628 8.2565 90 90.001 90 Imma
atom       x      y      z   occ  Uiso  U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
MgM1       0      0      0       .0075  .00484  .0080 .00676       0       0 .00026
MgM2       0    .25 .97005       .0064  .00495  .0050 .00544       0       0      0
MgM3     .25 .12634    .25 .9614 .0054  .00718  .0061 .00621       0 -.00084      0
WatM3    .25 .12634    .25 .0296 .0054  .00718  .0061 .00621       0 -.00084      0
Si         0 .12012 .61649       .0043  .00411 .00377 .00406       0       0 .00002
O1         0    .25 .21929       .0047   .0052  .0065 .00544       0       0      0
O2         0    .25 .71641       .0070   .0035  .0037 .00471       0       0      0
O3         0 .98937 .25617       .0065   .0048  .0049 .00538       0       0      0
O4    .26184 .12297 .99324       .0044   .0051  .0052 .00491 -.00016  .00089 .00020
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Wadsleyite
Download hom/wadsleyite.pdf
Holl C M, Smyth J R, Jacobsen S D, Frost D J
Download am/vol93/AM93_598.pdf
American Mineralogist 93 (2008) 598-607
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4)
Sample: WS3056, 0.005 wt% H2O
_database_code_amcsd 0004546
5.7008 11.4407 8.2582 90 90.000 90 Imma
atom     x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM1     0      0      0 .0050  .0024  .0086  .0053      0      0 -.0008
MgM2     0    .25 .97088 .0057  .0020  .0073  .0050      0      0      0
MgM3   .25 .12750    .25 .0045  .0043  .0073  .0054      0 -.0012      0
Si       0 .11990 .61705 .0035  .0025  .0052  .0037      0      0 -.0002
O1       0    .25  .2161 .0040  .0052  .0050  .0048      0      0      0
O2       0    .25  .7165 .0072  .0019  .0062  .0051      0      0      0
O3       0 .98993  .2554 .0068  .0021  .0065  .0051      0      0      0
O4   .2617 .12277 .99216 .0048  .0027  .0077  .0051 -.0004  .0000 -.0002
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Wadsleyite
Download hom/wadsleyite.pdf
Trots D M, Kurnosov A, Ballaran T F, Frost D J
 
American Mineralogist 97 (2012) 1582-1590
High-temperature structural behaviors of anhydrous wadsleyite and forsterite
Note: T = 297 K
Locality: synthetic
_database_code_amcsd 0019743
5.7016 11.4427 8.2491 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9726
Mg3    .25 .1286   .25
Si1      0 .1187 .6175
O1       0   .25 .2177
O2       0   .25 .7179
O3       0 .9929 .2548
O4   .2624 .1227 .9945
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Wadsleyite
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Trots D M, Kurnosov A, Ballaran T F, Frost D J
 
American Mineralogist 97 (2012) 1582-1590
High-temperature structural behaviors of anhydrous wadsleyite and forsterite
Note: T = 728 K
Locality: synthetic
_database_code_amcsd 0019744
5.7214 11.4789 8.2924 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9711
Mg3    .25 .1280   .25
Si1      0 .1196 .6175
O1       0   .25 .2148
O2       0   .25 .7195
O3       0 .9915 .2561
O4   .2631 .1226 .9942
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Wadsleyite
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Trots D M, Kurnosov A, Ballaran T F, Frost D J
 
American Mineralogist 97 (2012) 1582-1590
High-temperature structural behaviors of anhydrous wadsleyite and forsterite
Note: T = 929 K
Locality: synthetic
_database_code_amcsd 0019745
5.7321 11.4998 8.3163 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9697
Mg3    .25 .1301   .25
Si1      0 .1188 .6163
O1       0   .25 .2164
O2       0   .25 .7147
O3       0 .9907 .2538
O4   .2639 .1235 .9939
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Wadsleyite
Download hom/wadsleyite.pdf
Trots D M, Kurnosov A, Ballaran T F, Frost D J
 
American Mineralogist 97 (2012) 1582-1590
High-temperature structural behaviors of anhydrous wadsleyite and forsterite
Note: T = 1084 K
Locality: synthetic
_database_code_amcsd 0019746
5.7391 11.5134 8.3350 90 90 90 Imma
atom     x     y     z
Mg1      0     0     0
Mg2      0   .25 .9670
Mg3    .25 .1286   .25
Si1      0 .1203 .6168
O1       0   .25 .2152
O2       0   .25 .7154
O3       0 .9912 .2551
O4   .2657 .1255 .9939
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Wadsleyite
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Sawamoto H, Horiuchi H
 
Physics and Chemistry of Minerals 17 (1990) 293-300
Beta (Mg0.9Fe0.1)2SiO4: single crystal structure, cation
distribution, and properties of coordination polyhedra
_database_code_amcsd 0007489
5.7107 11.4675 8.2778 90 90 90 Imma
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
MgM1     0     0     0 .89  .56  .0035  .0012  .0022      0      0      0
FeM1     0     0     0 .11  .56  .0035  .0012  .0022      0      0      0
MgM2     0   .25 .9707 .95  .58  .0062  .0010  .0015      0      0      0
FeM2     0   .25 .9707 .05  .58  .0062  .0010  .0015      0      0      0
MgM3   .25 .1266   .25 .88  .57  .0033  .0014  .0023      0 -.0002      0
FeM3   .25 .1266   .25 .12  .57  .0033  .0014  .0023      0 -.0002      0
SiT      0 .1202 .6161      .45  .0039  .0008  .0015      0      0 -.0001
O1       0   .25 .2165      .49  .0075  .0007  .0005      0      0      0
O2       0   .25 .7170      .54  .0087  .0001  .0016      0      0      0
O3       0 .9889 .2576      .57  .0045  .0009  .0010      0      0  .0005
O4   .2617 .1230 .9921     1.14  .0070  .0014  .0011  .0035 -.0004 -.0003
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Wadsleyite
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Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A
 
Physics and Chemistry of Minerals 19 (1993) 361-368
The effect of Fe on the crystal structure of wadsleyite
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40
Sample: Fe00
_database_code_amcsd 0007734
5.6921 11.460 8.253 90 90 90 Imma
atom     x      y      z Biso
MgM1     0      0      0  .47
MgM2     0    .25 .97013  .37
MgM3   .25 .12636    .25  .55
Si       0 .12008 .61659  .27
O1       0    .25  .2187  .41
O2       0    .25  .7168  .39
O3       0 .98946 .25562  .42
O4   .2608 .12286 .99291  .40
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Wadsleyite
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Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A
 
Physics and Chemistry of Minerals 19 (1993) 361-368
The effect of Fe on the crystal structure of wadsleyite
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40
Sample: Fe08
_database_code_amcsd 0007735
5.7037 11.4529 8.2679 90 90 90 Imma
atom     x      y      z  occ Biso
MgM1     0      0      0 .917  .50
FeM1     0      0      0 .083  .50
FeM2     0    .25 .97051 .039  .45
MgM2     0    .25 .97051 .961  .45
FeM3   .25 .12654    .25 .099  .54
MgM3   .25 .12654    .25 .911  .54
Si       0 .12023 .61667       .33
O1       0    .25  .2169       .48
O2       0    .25  .7166       .48
O3       0  .9894  .2559       .45
O4   .2610 .12280  .9923       .44
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Wadsleyite
Download hom/wadsleyite.pdf
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A
 
Physics and Chemistry of Minerals 19 (1993) 361-368
The effect of Fe on the crystal structure of wadsleyite
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40
Sample: Fe16
_database_code_amcsd 0007736
5.7119 11.4681 8.2799 90 90 90 Imma
atom     x      y      z  occ Biso
MgM1     0      0      0 .829   .5
FeM1     0      0      0 .171   .5
MgM2     0    .25 .97049 .915   .5
FeM2     0    .25 .97049 .085   .5
MgM3   .25 .12603    .25 .808  .54
FeM3   .25 .12603    .25 .192  .54
Si       0 .12042 .61670       .28
O1       0    .25  .2174       .47
O2       0    .25  .7167       .40
O3       0  .9889  .2561       .46
O4   .2621 .12293  .9924       .40
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Wadsleyite
Download hom/wadsleyite.pdf
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A
 
Physics and Chemistry of Minerals 19 (1993) 361-368
The effect of Fe on the crystal structure of wadsleyite
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40
Sample: Fe25
_database_code_amcsd 0007737
5.717 11.506 8.299 90 90 90 Imma
atom     x      y      z  occ Biso
MgM1     0      0      0 .712  .63
FeM1     0      0      0 .288  .63
MgM2     0    .25 .97069 .868  .57
FeM2     0    .25 .97069 .132  .57
MgM3   .25 .12530    .25 .710 .65
FeM3   .25 .12530    .25 .290 .65
Si       0 .12079 .61665       .33
O1       0    .25  .2179       .53
O2       0    .25  .7164       .46
O3       0  .9879  .2564       .52
O4   .2619  .1230  .9924       .52
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Wadsleyite
Download hom/wadsleyite.pdf
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A
 
Physics and Chemistry of Minerals 19 (1993) 361-368
The effect of Fe on the crystal structure of wadsleyite
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40
Sample: Fe40
_database_code_amcsd 0007738
5.739 11.515 8.316 90 90 90 Imma
atom     x      y      z  occ Biso
MgM1     0      0      0 .557  .68
FeM1     0      0      0 .443  .68
MgM2     0    .25 .97069 .766  .77
FeM2     0    .25 .97069 .234  .77
MgM3   .25 .12490    .25 .539  .82
FeM3   .25 .12490    .25 .461  .82
Si       0 .12107 .61621       .32
O1       0    .25  .2185       .62
O2       0    .25  .7168       .54
O3       0  .9878  .2568       .58
O4   .2626  .1234  .9926       .56
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Wadsleyite
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Kudoh Y, Inoue T, Arashi H
 
Physics and Chemistry of Minerals 23 (1996) 461-469
Structure and crystal chemistry of hydrous wadsleyite, Mg1.75SiH0.5O4:
possible hydrous magnesium silicate in the mantle transition zone
Locality: synthetic
_database_code_amcsd 0007971
5.663 11.546 8.247 90 90 90 Imma
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1      0     0     0 .97  1.0   .023   .004   .011      0      0   .003
Mg2      0   .25 .9694 .94   .6   .010   .008   .005      0      0      0
Mg3    .25 .1206   .25 .78 1.00   .013   .015   .011      0   .002      0
Si       0 .1208 .6155      .82   .010   .010   .012      0      0  -.002
OH1      0   .25  .229       .5   .000   .009   .011      0      0      0
O2       0   .25 .7187       .4   .009   .003   .004      0      0      0
O3       0 .9856 .2571      1.5   .026   .013   .018      0      0   .003
O4   .2607 .1242 .9949      .77   .008   .009   .012  -.014   .000   .002
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Wadsleyite
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Kudoh Y, Inoue T
 
Physics and Chemistry of Minerals 26 (1999) 382-388
Mg-vacant structural modules and dilution of the symmetry
of hydrous wadsleyite, beta-Mg2-xSiH2xO4 with 0.00<=x<=0.25
Sample: 0.3H-beta
_database_code_amcsd 0008218
5.674 11.477 8.235 90 90.21 90 *I2/m
.25 .25 .25
atom       x     y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
MgM1       0     0     0  .98  .55  .0048  .0007  .0023 -.0001  .0003  .0002
MgM2  -.0008   .25 .9689  .94  .37  .0051  .0004  .0009      0  .0000      0
MgM3a    .25 .1244   .25  .88  .46  .0042  .0008  .0017      0  .0000      0
MgM3b    3/4 .3755   .25  .84  .56  .0028  .0015  .0018      0  .0002      0
Si    -.0004 .1203 .6160       .45  .0038  .0009  .0015 -.0003 -.0003  .0000
O1     .0002   .25 .2226       .56  .0026  .0012  .0026      0 -.0005      0
O2     .0007   .25 .7173       .47  .0004  .0019  .0013      0  .0005      0
O3     .0004 .9875 .2572      1.03  .0118  .0013  .0031 -.0002 -.0007  .0005
O4a    .2604 .1231 .9939       .65  .0042  .0011  .0029  .0000  .0002  .0003
O4b    .7393 .3767 .9935       .73  .0061  .0017  .0019 -.0001  .0001  .0001
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Wadsleyite
Download hom/wadsleyite.pdf
Kudoh Y, Inoue T
 
Physics and Chemistry of Minerals 26 (1999) 382-388
Mg-vacant structural modules and dilution of the symmetry
of hydrous wadsleyite, beta-Mg2-xSiH2xO4 with 0.00<=x<=0.25
Sample: 0.5H-beta
_database_code_amcsd 0008219
5.675 11.579 8.244 90 90.09 90 *I2/m
.25 .25 .25
atom       x     y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
MgM1       0     0     0      .88  .0104  .0006  .0036  .0001  .0012  .0004
MgM2   .0008   .25 .9683 .92  .56  .0071  .0008  .0013      0  .0001      0
MgM3a    .25 .1209   .25 .76  .83  .0079  .0016  .0023      0  .0000      0
MgM3b    3/4 .3794   .25 .76  .71  .0064  .0013  .0023      0  .0005      0
Si     .0001 .1207 .6156      .84  .0061  .0016  .0033 -.0001  .0001 -.0004
O1    -.0007   .25 .2265      .81  .0027  .0018  .0041      0 -.0019      0
O2     .0033   .25 .7184      .66  .0061  .0014  .0018      0  .0002      0
O3     .0022 .9855 .2580     1.55  .0124  .0029  .0057  .0008  .0014  .0010
O4a    .2608 .1242 .9951      .86  .0059  .0017  .0034 -.0015  .0005 -.0002
O4b    .7399 .3761 .9942      .82  .0048  .0013  .0042 -.0014  .0008 -.0003
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Wadsleyite II
 
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A,
McCammon C A, Kawamoto T, van Aken P A
 
Physics and Chemistry of Minerals 31 (2005) 691-705
Crystal chemistry of wadsleyite II and water in the Earth's interior
Sample: 1
Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4
_database_code_amcsd 0008922
5.6884 28.9238 8.2382 90 90 90 Imma
atom     x       y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1    .25     .25   .75      .0092  .0099  .0081  .0096      0  .0046      0
Mg2     .5  .19993 .4938      .0110   .013  .0051  .0146      0      0  .0004
Mg3     .5  .10025 .5287  .96 .0083  .0096  .0068  .0084      0      0 -.0001
Fe2+3   .5  .10025 .5287  .02 .0083  .0096  .0068  .0084      0      0 -.0001
Fe3+3   .5  .10025 .5287  .02 .0083  .0096  .0068  .0084      0      0 -.0001
Mg4     .5       0    .5      .0109   .012   .006   .014      0      0 -.0026
Mg5    .25  .14993   .25 .904 .0091  .0081  .0112  .0081      0 -.0038      0
Mg6    .25  .04885   .25 .954 .0069  .0061  .0090  .0058      0 -.0003      0
Si1      0     .25 .3774 .253 .0068  .0055  .0068  .0080      0      0      0
Si2      0  .15249 .6167 .458 .0050  .0057  .0043  .0048      0      0  .0002
Si3      0  .04869 .6157 .502 .0073  .0063  .0077  .0078      0      0  .0001
O1       0 -.00491 .2570   .5 .0073   .010   .012   .010      0      0  .0025
O2       0  .09960 .2246   .5 .0109  .0071  .0136  .0119      0      0  .0003
O3       0  .20301 .2598   .5 .0098   .009  .0109  .0089      0      0  .0007
O4   .2377  .05008 .5056      .0126   .016  .0110  .0104 -.0025  .0013 -.0007
O5   .2411  .15066 .5050      .0041  .0023  .0016  .0083  -.002  .0018  .0004
O6   .2416     .25 .4956   .5 .0096   .006   .012   .011      0  .0032      0
O7       0  .09990 .7174   .5 .0099  .0087  .0128  .0082      0      0  .0014
O8       0  .19653 .7468   .5 .0107   .008  .0160  .0081      0      0  .0039
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Wadsleyite II
 
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A,
McCammon C A, Kawamoto T, van Aken P A
 
Physics and Chemistry of Minerals 31 (2005) 691-705
Crystal chemistry of wadsleyite II and water in the Earth's interior
Sample: 2
Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4
_database_code_amcsd 0008923
5.6896 29.104 8.243 90 90 90 Imma
atom     x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1    .25    .25   .75 .852 .0100   .009   .010   .012      0  .0006      0
Fe2+1  .25    .25   .75 .074 .0100   .009   .010   .012      0  .0006      0
Fe3+1  .25    .25   .75 .074 .0100   .009   .010   .012      0  .0006      0
Mg2     .5 .19934 .4927      .0093   .012   .003   .013      0      0  .0004
Mg3     .5  .0998 .5279  .95 .0098  .0110  .0076  .0106      0      0  .0035
Fe2+3   .5  .0998 .5279 .025 .0098  .0110  .0076  .0106      0      0  .0035
Fe3+3   .5  .0998 .5279 .025 .0098  .0110  .0076  .0106      0      0  .0035
Mg4     .5      0    .5  .91  .012   .011   .010   .016      0      0 -.0022
Fe2+4   .5      0    .5 .045  .012   .011   .010   .016      0      0 -.0022
Fe3+4   .5      0    .5 .045  .012   .011   .010   .016      0      0 -.0022
Mg5    .25 .15017   .25 .854 .0116  .0107   .014  .0102      0 -.0006      0
Mg6    .25 .04883   .25 .961 .0065  .0091  .0082  .0021      0 -.0023      0
Si1      0    .25 .3779 .256 .0089   .010   .008  .0087      0      0      0
Si2      0 .15225 .6163 .425 .0020  .0044  .0004  .0012      0      0 -.0002
Si3      0 .04876 .6158 .514 .0100  .0072  .0110  .0119      0      0 -.0009
O1       0 -.0051 .2518   .5 .0133   .014   .015   .011      0      0  -.006
O2       0  .0998 .2263   .5 .0126  .0060   .020   .012      0      0  -.005
O3       0  .2029 .2636   .5 .0093   .012   .012   .004      0      0  -.004
O4    .241  .0512 .5056       .019   .033   .005   .018   .000  -.003  -.002
O5   .2426  .1517 .5032      .0024   .000   .000  .0063   .001 -.0024  .0001
O6   .2350    .25 .4948   .5 .0032  -.004   .012   .001      0 -.0032      0
O7       0  .0990 .7171   .5 .0118   .012   .011   .013      0      0  -.008
O8       0  .1962 .7429   .5 .0101   .010   .009   .011      0      0   .002
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