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Colemanite |
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Burns P C, Hawthorne F C |
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The Canadian Mineralogist 31 (1993) 297-304 |
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Hydrogen bonding in colemanite: An X-ray and structure-energy study |
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_database_code_amcsd 0005295 |
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8.712 11.247 6.091 90 110.12 90 P2_1/a |
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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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Ca .6348 .21106 .73664 .94 .0102 .0094 .0118 .0073 .0007 .0002 .0003 |
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B1 .3343 .2126 .3136 .0075 .0065 .0087 .0069 -.0001 .0019 .0003 |
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B2 .0397 .1709 .1622 .0066 .0059 .0069 .0065 .0002 .0014 -.0004 |
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B3 .2207 .0523 .4962 .0069 .0069 .0080 .0058 -.0005 .0023 -.0001 |
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O1 -.0182 .24675 .3156 .0091 .0063 .0114 .0088 .0018 .0017 -.0031 |
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O2 .1886 .2314 .1390 .0081 .0049 .0112 .0074 -.0009 .0011 .0026 |
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Oh3 -.0798 .1639 -.0724 .0102 .0083 .0115 .0072 .0018 -.0020 -.0020 |
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O4 .3422 .1480 .5098 .0107 .0088 .0142 .0069 -.0044 -.0003 .0036 |
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O5 .0872 .05558 .271 .0076 .0074 .0063 .0072 -.0004 .0000 -.0001 |
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Oh6 .2945 -.066 .5144 .0130 .0172 .0100 .0103 .0057 .0026 .0012 |
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Oh7 .1668 .077 .6972 .0108 .0120 .0128 .0090 -.0018 .0054 -.0012 |
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OW8 .6137 .0187 .9008 .0178 .0190 .0166 .0173 -.0003 .0056 .0028 |
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H1 -.075 .085 -.130 .0200 |
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H2 .334 -.101 .669 .0200 |
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H3 .08 .025 .699 .0200 |
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H4 .701 -.025 .010 .0200 |
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H5 .516 -.013 .919 .0200 |
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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