American Mineralogist Crystal Structure Database

2 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
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Epsomite
Download hom/epsomite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=17&spage=1361
Acta Crystallographica 17 (1964) 1361-1369
On the crystal chemistry of salt hydrates. IV. The refinement of the crystal
structure of MgSO4*7H2O (epsomite)
Note: Mg z-coordinate altered in order to reproduce Mg-O bond lengths
Locality: synthetic
_database_code_amcsd 0009290
11.868 11.996 6.857 90 90 90 P2_12_12_1
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg   .4229 .1063 .0403  .0017  .0021  .0046  .0002 -.0002  .0001
S    .7266 .1839 .4905  .0017  .0022  .0046 -.0003 -.0003 -.0001
O1   .6853 .0750 .4279  .0068  .0026  .0135 -.0020 -.0023  .0000
O2   .8506 .1868 .4821  .0018  .0057  .0105  .0004  .0003  .0011
O3   .6884 .2063 .6904  .0029  .0063  .0070 -.0019  .0013 -.0016
O4   .6808 .2716 .3605  .0032  .0031  .0116  .0003 -.0007  .0018
Ow1  .2655 .1746 .0038  .0025  .0051  .0088  .0016 -.0002 -.0007
Ow2  .4716 .2478 .1992  .0020  .0034  .0078 -.0003  .0003 -.0016
Ow3  .4691 .1758 .7796  .0028  .0047  .0085 -.0001  .0007  .0025
Ow4  .5828 .0463 .0773  .0032  .0050  .0111  .0027 -.0023 -.0025
Ow5  .3761 .9620 .8889  .0039  .0029  .0077 -.0005 -.0004 -.0010
Ow6  .3622 .0342 .2907  .0034  .0047  .0082 -.0003  .0010  .0025
Ow7  .4916 .4377 .9384  .0055  .0035  .0122  .0004  .0016  .0007
H1    .244  .229  .105
H2    .234  .206  .888
H3    .435  .270  .330
H4    .533  .246  .268
H5    .419  .234  .664
H6    .549  .188  .755
H7    .632  .055  .212
H8    .600  .983  .025
H9    .356  .906  .961
H10   .428  .946  .768
H11   .281  .033  .320
H12   .385  .008  .414
H13   .431  .492  .975
H14   .465  .370  .008
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: 2
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