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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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Chestermanite |
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Alfredsson V, Bovin J O, Norrestam R, Terasaki O |
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Acta Chemica Scandinavica 45 (1991) 797-804 |
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The structure of the mineral chestermanite, |
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Mg2.25Al0.16Fe0.43Ti0.02Sb0.13O2BO3. A combined single-crystal X-ray and HREM |
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study |
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18.5250 12.272 3.0218 90 90 90 Pbam |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgM1 0 0 0 .484 .0056 .0056 .0057 .0056 .0001 0 0 |
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AlM1 0 0 0 .034 .0056 .0056 .0057 .0056 .0001 0 0 |
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FeM1 0 .5 0 .233 .0056 .0069 .0087 .0106 -.0014 0 0 |
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TiM1 0 .5 0 .011 .0056 .0069 .0087 .0106 -.0014 0 0 |
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SbM1 0 0 0 .482 .0056 .0056 .0057 .0056 .0001 0 0 |
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MgM2 0 .5 0 .706 .0087 .0069 .0087 .0106 -.0014 0 0 |
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AlM2 0 .5 0 .05 .0087 .0069 .0087 .0106 -.0014 0 0 |
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MgM3 .1247 .1708 .5 .934 .0081 .0081 .0078 .0084 -.0008 0 0 |
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AlM3 .1247 .1708 .5 .066 .0081 .0081 .0078 .0084 -.0008 0 0 |
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FeM4 .1275 .3893 0 .181 .0082 .0087 .0060 .0099 .0002 0 0 |
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TiM4 .1275 .3893 0 .009 .0082 .0087 .0060 .0099 .0002 0 0 |
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MgM4 .1275 .3893 0 .756 .0082 .0087 .0060 .0099 .0002 0 0 |
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AlM4 .1275 .3893 0 .054 .0082 .0087 .0060 .0099 .0002 0 0 |
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FeM5 .2570 .2710 0 .44 .0075 .0064 .0076 .0086 -.0004 0 0 |
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TiM5 .2570 .2710 0 .02 .0075 .0064 .0076 .0086 -.0004 0 0 |
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MgM5 .2570 .2710 0 .504 .0075 .0064 .0076 .0086 -.0004 0 0 |
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AlM5 .2570 .2710 0 .036 .0075 .0064 .0076 .0086 -.0004 0 0 |
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MgM6 .3746 .1089 .5 .934 .0084 .0087 .0075 .0090 .0009 0 0 |
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AlM6 .3746 .1089 .5 .066 .0084 .0087 .0075 .0090 .0009 0 0 |
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MgM7 .3728 .3885 .5 .934 .0086 .0083 .0083 .0093 -.0008 0 0 |
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AlM7 .3728 .3885 .5 .066 .0086 .0083 .0083 .0093 -.0008 0 0 |
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B1 -.0115 .2513 0 .0082 |
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B2 .2373 .0293 0 .0080 |
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O1 .0686 .0317 .5 .0096 |
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O2 .0629 .2472 0 .0086 |
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O3 .0702 .4629 .5 .0124 |
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O4 .1991 .1266 0 .0092 |
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O5 .1834 .3137 .5 .0121 |
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O6 .3117 .0313 0 .0088 |
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O7 .3208 .2454 .5 .0107 |
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O8 .3006 .4321 0 .0085 |
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O9 .4507 .1525 0 .0091 |
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O10 .4500 .3474 0 .0090 |
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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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