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Cafetite |
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Krivovichev S V, Yakovenchuk V N, Burns P C, Pakhomovsky Y A, Menshikov Y P |
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American Mineralogist 88 (2003) 424-429 |
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Cafetite, Ca[Ti2O5](H2O): Crystal structure and revision of chemical formula |
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Locality: alkaline rocks in the Afrikanda massif, Kola Peninsula, Russia |
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_database_code_amcsd 0002986 |
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4.9436 12.109 15.911 90 98.937 90 P2_1/n |
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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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Ti1 .8280 .69732 .45767 .0081 .0090 .0066 .0076 -.0003 -.0021 .0000 |
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Ti2 .2259 .51318 .43865 .0094 .0102 .0088 .0083 -.0001 -.0016 .0005 |
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Ti3 .9742 .91031 .57249 .0078 .0091 .0074 .0060 .0002 -.0018 .0007 |
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Ti4 .5820 .11252 .54933 .0077 .0091 .0069 .0060 .0001 -.0018 -.0004 |
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Ca1 .5198 .95070 .74009 .0149 .0171 .0154 .0107 -.0022 -.0026 -.0011 |
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Ca2 .5906 .30997 .37755 .0098 .0103 .0085 .0097 .0002 -.0016 -.0011 |
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O1 .9544 .4030 .4588 .0087 .0079 .0103 .0072 .0010 -.0011 -.0010 |
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O2 .6707 .8122 .5478 .0090 .0071 .0091 .0100 -.0013 -.0015 -.0019 |
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O3 .8802 .1926 .5150 .0117 .0139 .0092 .0126 -.0016 .0033 -.0013 |
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O4 .2691 .0043 .5342 .0087 .0107 .0088 .0063 .0001 .0006 .0010 |
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O5 .5430 .6009 .4870 .0107 .0102 .0117 .0089 -.0007 -.0025 -.0006 |
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O6 .4351 .2114 .6174 .0100 .0116 .0102 .0068 .0010 -.0034 -.0010 |
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O7 .7844 .0199 .6331 .0101 .0099 .0120 .0071 .0007 -.0033 -.0007 |
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O8 .1721 .8480 .6616 .0114 .0156 .0104 .0070 .0011 -.0018 -.0001 |
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O9W .2450 .2208 .2645 .0154 .0150 .0220 .0073 .0019 -.0029 .0014 |
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O10W .2148 .1098 .7410 .0153 .0160 .0179 .0112 -.0030 -.0014 -.0001 |
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O11 .3218 .4661 .3440 .0144 .0190 .0129 .0105 .0076 .0008 -.0004 |
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O12 .9673 .6219 .3763 .0126 .0140 .0139 .0096 .0048 -.0008 .0011 |
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H1 .069 .211 .282 .0430 |
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H2 .079 .083 .696 .0430 |
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H3 .167 .246 .209 .0430 |
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H4 .302 .162 .709 .0430 |
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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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