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Epsomite |
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Fortes A D, Wood I G, Alfredsson M, Vocadlo L, Knight K S |
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European Journal of Mineralogy 18 (2006) 449-462 |
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The thermoelastic properties of MgSO4*7D2O (epsomite) from powder neutron |
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diffraction and ab initio calculation |
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Locality: synthetic |
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Sample: T = 2 K |
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11.897133 11.90851 6.78729 90 90 90 P2_12_12_1 |
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atom x y z Uiso |
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Mg .41931 .10562 .0393 .0053 |
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S .72310 .18174 .4978 .0017 |
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O1s .67859 .07070 .4310 .0024 |
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O2s .84651 .17922 .4782 .0050 |
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O3s .68582 .20434 .6975 .0015 |
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O4s .67809 .27187 .3646 .0045 |
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O1w .26201 .17315 .0004 .0115 |
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O2w .46935 .24881 .1961 .0042 |
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O3w .46353 .17443 .7749 .0051 |
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O4w .57480 .04448 .0754 .0094 |
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O5w .37148 .95860 .8890 .0069 |
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O6w .35937 .03815 .2939 .0076 |
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O7w .49961 .43503 .9345 .0020 |
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D11 .23099 .22029 .1028 .0186 |
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D12 .23445 .19687 .8746 .0192 |
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D21 .42040 .27324 .3051 .0192 |
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D22 .54585 .25374 .2558 .0192 |
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D31 .42060 .22382 .6911 .0177 |
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D32 .54590 .18209 .7427 .0159 |
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D41 .62292 .05379 .1949 .0165 |
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D42 .60617 .97523 .0189 .0183 |
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D51 .36205 .89144 .9724 .0213 |
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D52 .42026 .94056 .7764 .0195 |
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D61 .28203 .02765 .3289 .0205 |
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D62 .40230 .99809 .3972 .0205 |
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D71 .43179 .48285 .9538 .0238 |
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D72 .47695 .36651 .0038 .0197 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Epsomite |
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Baur W H |
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Acta Crystallographica 17 (1964) 1361-1369 |
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On the crystal chemistry of salt hydrates. IV. The refinement of the crystal |
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structure of MgSO4*7H2O (epsomite) |
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Note: Mg z-coordinate altered in order to reproduce Mg-O bond lengths |
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Locality: synthetic |
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11.868 11.996 6.857 90 90 90 P2_12_12_1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg .4229 .1063 .0403 .0017 .0021 .0046 .0002 -.0002 .0001 |
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S .7266 .1839 .4905 .0017 .0022 .0046 -.0003 -.0003 -.0001 |
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O1 .6853 .0750 .4279 .0068 .0026 .0135 -.0020 -.0023 .0000 |
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O2 .8506 .1868 .4821 .0018 .0057 .0105 .0004 .0003 .0011 |
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O3 .6884 .2063 .6904 .0029 .0063 .0070 -.0019 .0013 -.0016 |
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O4 .6808 .2716 .3605 .0032 .0031 .0116 .0003 -.0007 .0018 |
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Ow1 .2655 .1746 .0038 .0025 .0051 .0088 .0016 -.0002 -.0007 |
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Ow2 .4716 .2478 .1992 .0020 .0034 .0078 -.0003 .0003 -.0016 |
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Ow3 .4691 .1758 .7796 .0028 .0047 .0085 -.0001 .0007 .0025 |
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Ow4 .5828 .0463 .0773 .0032 .0050 .0111 .0027 -.0023 -.0025 |
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Ow5 .3761 .9620 .8889 .0039 .0029 .0077 -.0005 -.0004 -.0010 |
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Ow6 .3622 .0342 .2907 .0034 .0047 .0082 -.0003 .0010 .0025 |
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Ow7 .4916 .4377 .9384 .0055 .0035 .0122 .0004 .0016 .0007 |
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H1 .244 .229 .105 |
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H2 .234 .206 .888 |
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H3 .435 .270 .330 |
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H4 .533 .246 .268 |
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H5 .419 .234 .664 |
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H6 .549 .188 .755 |
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H7 .632 .055 .212 |
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H8 .600 .983 .025 |
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H9 .356 .906 .961 |
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H10 .428 .946 .768 |
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H11 .281 .033 .320 |
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H12 .385 .008 .414 |
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H13 .431 .492 .975 |
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H14 .465 .370 .008 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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