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Hexahydrite |
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Zalkin A, Ruben H, Templeton D H |
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Acta Crystallographica 17 (1964) 235-240 |
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The crystal structure and hydrogen bonding of magnesium sulfate hexahydrate |
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Locality: synthetic |
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_database_code_amcsd 0009280 |
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10.110 7.212 24.41 90 98.30 90 C2/c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .0045 .0086 .00087 .0002 -.0001 -.0003 |
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Mg2 0 .9425 .25 .0046 .0072 .00078 0 .0002 0 |
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S .8659 .4490 .1241 .0046 .0072 .00098 .0000 -.0001 -.0001 |
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O1 .7747 .5986 .1361 .0064 .0103 .00124 .0023 .0004 -.0001 |
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O2 .9834 .4442 .1665 .0079 .0107 .00176 .0010 -.0017 -.0005 |
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O3 .9069 .4854 .0692 .0081 .0120 .00132 .0000 .0010 -.0001 |
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O4 .7961 .2688 .1211 .0068 .0085 .00154 -.0019 -.0004 .0006 |
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O5 .5852 .7125 .0483 .0067 .0129 .00136 .0017 -.0005 -.0012 |
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O6 .5393 .3162 .0640 .0087 .0175 .00190 -.0051 -.0015 .0026 |
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O7 .3126 .5464 .0231 .0054 .0216 .00167 .0007 .0003 -.0021 |
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O8 .8887 .1486 .2820 .0067 .0094 .00126 -.0002 .0006 -.0007 |
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O9 .8884 .7405 .2811 .0061 .0113 .00160 -.0005 .0005 .0012 |
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O10 .8598 .9435 .1799 .0103 .0103 .00107 -.0008 -.0008 .0002 |
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H1 .643 .698 .076 1.9 |
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H2 .539 .806 .045 5.2 |
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H3 .495 .232 .060 1.9 |
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H4 .614 .340 .093 5.7 |
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H5 .304 .650 .055 5.6 |
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H6 .271 .544 .014 1.9 |
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H7 .840 .092 .312 4.3 |
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H8 .937 .235 .296 1.3 |
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H9 .940 .651 .291 5.9 |
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H10 .820 .733 .275 3.1 |
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H11 .849 .831 .164 2.6 |
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H12 .847 .033 .164 2.0 |
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| Download AMC data (View Text File)
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Hexahydrite |
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Batsanov A S |
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Acta Crystallographica C56 (2000) e230-e231 |
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Magnesium sulfate hexahydrate at 120 K |
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Note: T = 120 K |
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Locality: synthetic |
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_database_code_amcsd 0021004 |
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9.975 7.186 24.267 90 98.78 90 C2/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .5 .5 0 .0127 .0118 .0122 .0135 -.0001 -.0001 -.0007 |
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Mg2 0 .93896 .25 .0116 .0113 .0115 .0116 0 .0004 0 |
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S .86905 .44642 .12308 .01197 .0123 .0101 .0126 .00030 -.00082 -.00036 |
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O1 .77516 .59334 .13601 .0151 .0160 .0134 .0158 .0027 .0017 -.0007 |
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O2 .98840 .44126 .16642 .0197 .0196 .0144 .0218 .0013 -.0076 -.0014 |
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O3 .91037 .48866 .06833 .0161 .0175 .0145 .0169 .0002 .0045 .0003 |
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O4 .79963 .26483 .11916 .0154 .0171 .0114 .0169 -.0015 .0003 .0010 |
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O5 .58737 .7159 .04683 .0175 .0152 .0162 .0193 .0029 -.0030 -.0046 |
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H1 .643 .694 .0748 .028 |
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H2 .549 .802 .0558 .024 |
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O6 .53553 .3247 .06722 .0232 .0188 .0214 .0258 -.0080 -.0079 .0100 |
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H3 .501 .227 .0681 .038 |
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H4 .611 .309 .0868 .026 |
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O7 .31152 .5521 .02144 .0213 .0143 .0275 .0213 .0016 .0005 -.0110 |
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H5 .302 .623 .0456 .030 |
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H6 .243 .532 .0008 .055 |
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O8 .88639 .1442 .28192 .0146 .0146 .0135 .0158 -.0018 .0031 -.0021 |
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H7 .841 .106 .3027 .014 |
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H8 .924 .239 .2957 .036 |
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O9 .88403 .7415 .28058 .0171 .0137 .0158 .0209 -.0011 -.0003 .0054 |
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H9 .914 .650 .2958 .034 |
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H10 .810 .720 .2715 .031 |
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O10 .85847 .9405 .17928 .0169 .0219 .0126 .0141 -.0008 -.0043 .0009 |
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H11 .838 .845 .1627 .030 |
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H12 .840 .033 .1592 .022 |
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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 (permalink) |
| |
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