American Mineralogist Crystal Structure Database

3 matching records for this search.

Epsomite
Download hom/epsomite.pdf
Fortes A D, Wood I G, Alfredsson M, Vocadlo L, Knight K S
 
European Journal of Mineralogy 18 (2006) 449-462
The thermoelastic properties of MgSO4*7D2O (epsomite) from powder neutron
diffraction and ab initio calculation
Locality: synthetic
Sample: T = 2 K
_database_code_amcsd 0007157
11.897133 11.90851 6.78729 90 90 90 P2_12_12_1
atom      x      y     z  Uiso
Mg   .41931 .10562 .0393 .0053
S    .72310 .18174 .4978 .0017
O1s  .67859 .07070 .4310 .0024
O2s  .84651 .17922 .4782 .0050
O3s  .68582 .20434 .6975 .0015
O4s  .67809 .27187 .3646 .0045
O1w  .26201 .17315 .0004 .0115
O2w  .46935 .24881 .1961 .0042
O3w  .46353 .17443 .7749 .0051
O4w  .57480 .04448 .0754 .0094
O5w  .37148 .95860 .8890 .0069
O6w  .35937 .03815 .2939 .0076
O7w  .49961 .43503 .9345 .0020
D11  .23099 .22029 .1028 .0186
D12  .23445 .19687 .8746 .0192
D21  .42040 .27324 .3051 .0192
D22  .54585 .25374 .2558 .0192
D31  .42060 .22382 .6911 .0177
D32  .54590 .18209 .7427 .0159
D41  .62292 .05379 .1949 .0165
D42  .60617 .97523 .0189 .0183
D51  .36205 .89144 .9724 .0213
D52  .42026 .94056 .7764 .0195
D61  .28203 .02765 .3289 .0205
D62  .40230 .99809 .3972 .0205
D71  .43179 .48285 .9538 .0238
D72  .47695 .36651 .0038 .0197
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ice
Download hom/ice.pdf
Fortes A D, Wood I G, Grigoriev D, Alfredsson M, Kipfstuhl S, Knight K S, Smith R I
 
Journal of Chemical Physics 120 (2004) 11376-11379
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction
Note: T = 100 K
Note: known as ice-IH
Locality: Kohen Station, Antarctica
_database_code_amcsd 0018366
4.497479 4.497479 7.322382 90 90 120 P6_3/mmc
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O      1/3   2/3 .0614      .0079  .0079  .0060  .0040      0      0
H1     1/3   2/3 .1964  .5  .0211  .0211  .0082  .0106      0      0
H2   .4510 .9019 .0179  .5  .0169  .0124  .0174  .0062  .0037  .0075
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ice
Download hom/ice.pdf
Fortes A D, Wood I G, Grigoriev D, Alfredsson M, Kipfstuhl S, Knight K S, Smith R I
 
Journal of Chemical Physics 120 (2004) 11376-11379
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction
Note: T = 100 K
Note: known as ice-IH
Locality: Kohen Station, Antarctica
_database_code_amcsd 0018366
4.497479 4.497479 7.322382 90 90 120 P6_3/mmc
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O      1/3   2/3 .0614      .0079  .0079  .0060  .0040      0      0
H1     1/3   2/3 .1964  .5  .0211  .0211  .0082  .0106      0      0
H2   .4510 .9019 .0179  .5  .0169  .0124  .0174  .0062  .0037  .0075
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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