American Mineralogist Crystal Structure Database

48 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
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
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
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
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
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
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
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
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
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 = 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
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 = 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)
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 = 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
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 = 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
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 = .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)
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 = 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)
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 = .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)
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 = 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)
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 = 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)
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 = 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)
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 = 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)
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, 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
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, 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)
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, 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)
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, 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)
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, 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)
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, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 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
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 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
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadeite
Download hom/wadeite.pdf
Xu H, Navrotsky A, Balmer M L, Su Y
 
Physics and Chemistry of Minerals 32 (2005) 426-435
Crystal-chemical and energetic systematics of wadeite-type phases
A2BSi3O9 (A = K, Cs; B = Si, Ti, Zr)
_database_code_amcsd 0008975
6.9360 6.9360 10.1822 90 90 120 P6_3/m
atom     x     y     z  Uiso
KA     1/3   2/3 .0584 .0198
ZrB      0     0     0 .0070
Si   .3892 .2584   .25 .0058
O1   .4880 .0900   .25 .0112
O2   .2585 .2429 .1177 .0112
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadalite
 
Tsukimura K, Kanazawa Y, Aoki M, Bunno M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=49&spage=205
Acta Crystallographica C49 (1993) 205-207
Structure of wadalite Ca6Al5Si2O16Cl3
Note: the values for the anisoU's are from ICSD
_database_code_amcsd 0010280
12.001 12.001 12.001 90 90 90 I-43d
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .1043      0    .25 .96 .0086  .0082  .0092  .0084      0      0  .0110
Mg    .1043      0   .250 .04 .0086  .0082  .0092  .0084      0      0  .0110
AlT1 -.0169 -.0169 -.0169 .60 .0065  .0065  .0065  .0065  .0005  .0005  .0005
SiT1 -.0169 -.0169 -.0169 .28 .0065  .0065  .0065  .0065  .0005  .0005  .0005
FeT1 -.0169 -.0169 -.0169 .12 .0065  .0065  .0065  .0065  .0005  .0005  .0005
AlT2   .375      0    .25 .68 .0066  .0016  .0090  .0090      0      0      0
SiT2   .375      0    .25 .32 .0066  .0016  .0090  .0090      0      0      0
O1    .0628  .0628  .0628     .0178  .0178  .0178  .0178  .0096  .0096  .0096
O2    .0308  .0500  .6488     .0120  .0088  .0122  .0151  .0020  .0014 -.0005
Cl     .125     .5    .25 .92 .0189  .0078  .0244  .0244      0      0      0
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Wadalite
 
Mihajlovic T, Lengauer C L, Ntaflos T, Lolitsch U, Tillmanns E
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 179 (2004) 265-294
Two new minerals, rondorfite, Ca8Mg[SiO4]4Cl2, and almarudite,
K(box,Na)2(Mn,Fe,Mg)2(Be,Al)3[Si12O30], and a study of iron-rich wadalite,
Ca12[(Al8Si4Fe2)O32]C16, from the Bellerberg (Bellberg) volcano, Eifel, Germany
Locality: Bellerberg volcano lava field, 2 km N of Mayen,
Eastern Eifel volcanic area, Eifel, Germany
_database_code_amcsd 0014725
12.0343 12.0343 12.0343 90 90 90 I-43d
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaM  .10461      0    .25      .00965 .00924 .00832 .01138      0      0 .00175
SiT2 .23312 .23312 .23312 .485  .0058 .00583 .00583 .00583 .00034 .00034 .00034
AlT2 .23312 .23312 .23312 .331  .0058 .00583 .00583 .00583 .00034 .00034 .00034
FeT2 .23312 .23312 .23312 .165  .0058 .00583 .00583 .00583 .00034 .00034 .00034
TiT2 .23312 .23312 .23312 .019  .0058 .00583 .00583 .00583 .00034 .00034 .00034
AlT1   .375      0    .25 .788  .0074  .0057 .00820 .00820      0      0      0
SiT1   .375      0    .25 .050  .0074  .0057 .00820 .00820      0      0      0
FeT1   .375      0    .25 .049  .0074  .0057 .00820 .00820      0      0      0
MgT1   .375      0    .25 .113  .0074  .0057 .00820 .00820      0      0      0
O1   .06319 .06319 .06319       .0142  .0142  .0142  .0142  .0033  .0033  .0033
O2   .03132 .05061 .64877       .0130  .0130  .0108  .0152  .0011 -.0020  .0015
Cl1    .875      0    .25 .949  .0206  .0085  .0267  .0267      0      0      0
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Download in:

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 48
View in amc, download in amc

Return to AMCSD Home Page