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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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_database_code_amcsd 0007157 |
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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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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Meridianiite |
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Fortes A D, Wood I G, Knight K S |
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Physics and Chemistry of Minerals 35 (2008) 207-221 |
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The crystal structure and thermal expansion tensor of MgSO4-11D2O (meridianiite) |
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determined by neutron powder diffraction |
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Locality: synthetic |
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Sample: T = 250 K |
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_database_code_amcsd 0009132 |
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6.7508 6.8146 17.2924 88.118 89.481 62.6891 P-1 |
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atom x y z Uiso |
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Mg1 0 0 0 .0191 |
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Mg2 0 0 .5 .0140 |
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S .3944 .3271 .2013 .0254 |
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O1 .3119 .3373 .1232 .0225 |
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O2 .2248 .4343 .2540 .0406 |
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O3 .5267 .0885 .2265 .0327 |
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O4 .5531 .4173 .1997 .0389 |
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Ow1 .6681 .1633 .0080 .0407 |
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Ow2 .9897 -.2717 .0546 .0352 |
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Ow3 .0453 .1090 .1047 .0394 |
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Ow4 .1479 -.1094 .3944 .0289 |
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Ow5 .8010 -.1556 .4839 .0410 |
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Ow6 .7613 .2787 .4451 .0340 |
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Ow7 .3157 .3975 .4115 .0280 |
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Ow8 .6032 -.2431 .1184 .0291 |
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Ow9 .5626 -.1426 .3602 .0258 |
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Ow10 .8303 .4336 .3064 .0343 |
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Ow11 .9950 -.0985 .2456 .0367 |
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D1a .5664 .2299 .0497 .0482 |
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D1b .5671 .1933 -.0345 .0474 |
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D2a .1147 -.3993 .0747 .0463 |
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D2b .8513 -.2698 .0755 .0405 |
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D3a .0404 .0416 .1531 .0384 |
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D3b .1244 .1925 .1104 .0448 |
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D4a .2969 -.1230 .3862 .0314 |
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D4b .0846 -.0852 .3442 .0335 |
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D5a .7752 -.2419 .5238 .0440 |
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D5b .7160 -.1452 .4391 .0391 |
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D6a .7940 .3273 .3972 .0403 |
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D6b .6068 .3050 .4377 .0325 |
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D7a .2800 .4080 .3586 .0386 |
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D7b .2301 .5507 .4273 .0503 |
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D8a .5566 -.1311 .1553 .0380 |
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D8b .5860 -.3614 .1432 .0417 |
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D9a .5410 -.0450 .3150 .0340 |
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D9b .6565 -.2896 .3406 .0343 |
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D10a .7452 .4181 .2661 .0408 |
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D10b .9704 .4146 .2839 .0407 |
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D11a .0595 -.2524 .2406 .0394 |
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D11b .8385 -.0404 .2389 .0413 |
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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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| |
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Meridianiite |
| |
Fortes A D, Wood I G, Knight K S |
| |
Physics and Chemistry of Minerals 35 (2008) 207-221 |
|
The crystal structure and thermal expansion tensor of MgSO4-11D2O (meridianiite) |
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determined by neutron powder diffraction |
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Locality: synthetic |
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Sample: T = 4.2 K |
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_database_code_amcsd 0009133 |
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6.7275 6.7814 17.3180 88.206 89.447 62.608 P-1 |
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atom x y z Uiso |
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Mg1 0 0 0 .0045 |
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Mg2 0 0 .5 .0045 |
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S .3905 .3308 .2024 .0059 |
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O1 .3141 .3326 .1230 .0059 |
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O2 .2160 .4431 .2544 .0059 |
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O3 .5269 .0782 .2270 .0059 |
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O4 .5578 .4232 .1999 .0059 |
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Ow1 .6578 .1683 .0069 .0079 |
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Ow2 .9991 -.2745 .0551 .0079 |
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Ow3 .0498 .1048 .1037 .0079 |
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Ow4 .1492 -.1114 .3952 .0079 |
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Ow5 .7965 -.1511 .4861 .0079 |
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Ow6 .7535 .2870 .4475 .0079 |
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Ow7 .3078 .3976 .4107 .0079 |
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Ow8 .5999 -.2411 .1198 .0079 |
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Ow9 .5557 -.1407 .3614 .0079 |
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Ow10 .8315 .4385 .3076 .0079 |
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Ow11 .9963 -.0892 .2464 .0079 |
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D1a .5643 .2334 .0498 .0164 |
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D1b .5669 .1876 -.0342 .0164 |
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D2a .1135 -.4066 .0734 .0164 |
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D2b .8553 -.2711 .0760 .0164 |
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D3a .0436 .0437 .1544 .0164 |
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D3b .1312 .1908 .1101 .0164 |
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D4a .2989 -.1225 .3847 .0164 |
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D4b .0787 -.0886 .3451 .0164 |
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D5a .7739 -.2403 .5240 .0164 |
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D5b .7099 -.1427 .4420 .0164 |
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D6a .7937 .3339 .3990 .0164 |
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D6b .6096 .3105 .4385 .0164 |
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D7a .2846 .4087 .3556 .0164 |
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D7b .2388 .5588 .4273 .0164 |
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D8a .5644 -.1312 .1565 .0164 |
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D8b .5962 -.3711 .1445 .0164 |
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D9a .5336 -.0418 .3164 .0164 |
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D9b .6584 -.2934 .3416 .0164 |
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D10a .7428 .4129 .2679 .0164 |
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D10b .9689 .4168 .2869 .0164 |
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D11a .0629 -.2502 .2393 .0164 |
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D11b .8380 -.0359 .2387 .0164 |
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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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Ice Ih |
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Fortes A D, Wood I G, Grigoriev D, Alfredsson M, Kipfstuhl S, Knight K S, Smith R I |
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Journal of Chemical Physics 120 (2004) 11376-11379 |
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No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction |
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Note: T = 100 K |
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Locality: Kohen Station, Antarctica |
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_database_code_amcsd 0018366 |
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4.497479 4.497479 7.322382 90 90 120 P6_3/mmc |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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O 1/3 2/3 .0614 .0079 .0079 .0060 .0040 0 0 |
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H1 1/3 2/3 .1964 .5 .0211 .0211 .0082 .0106 0 0 |
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H2 .4510 .9019 .0179 .5 .0169 .0124 .0174 .0062 .0037 .0075 |
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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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