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Betpakdalite-CaCa |
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Cooper M A, Hawthorne F C |
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The Canadian Mineralogist 37 (1999) 61-66 |
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The crystal structure of betpakdalite, and a new chemical formula: |
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{Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4 |
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_database_code_amcsd 0005591 |
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19.531 11.061 15.257 90 131.57 90 C2/m |
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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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Mo1 .21480 -.16070 .19391 .0081 .0099 .0075 .0086 .0008 .0069 .0007 |
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Mo2 .37106 0 .19692 .0079 0076 .0082 .0081 0 .0053 0 |
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Mo3 .37566 0 .42461 .0120 .0096 .0178 .0083 0 .0058 0 |
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As -.13451 0 .05884 .0083 .0083 .0085 .0084 0 .0057 0 |
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Fe1 .75 .75 0 .0111 .0127 .0094 .0127 -.0004 .0090 .0009 |
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Fe2 0 0 0 .0119 .0109 .0142 .0130 0 .0091 0 |
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Mg .5 0 0 .0224 .0172 .0270 .0244 0 .0143 0 |
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Ca .1559 -.1768 .4880 .5 .0330 .0336 .0261 .0302 -.0005 .0172 .0115 |
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O1 .2126 0 .0926 .0094 .0102 .0088 .0076 0 .0051 0 |
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O2 .2375 0 .2852 .0115 .0111 .0131 .0116 0 .0081 0 |
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O3 .3423 -.1249 .1022 .0153 .0162 .0133 .0188 -.0016 .0125 -.0035 |
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O4 .3505 -.1137 .2869 .0135 .0133 .0162 .0132 .0005 .0098 .0001 |
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O5 .2184 -.2546 .1012 .0153 .0211 .0131 .0196 -.0015 .0168 -.0022 |
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O6 .0947 -.1279 .1007 .0154 .0140 .0158 .0167 .0007 .0103 .0007 |
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O7 .1513 -.1243 -.1056 .0173 .0223 .0142 .0109 .0061 .0092 -.0019 |
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O8 .0285 0 -.1066 .0171 .0077 .0335 .0110 0 .0066 0 |
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O9 .3708 -.1229 .4889 .0233 .0233 .0252 .0155 -.0026 .0104 .0023 |
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O10 .4873 0 .2926 .5 .0176 .0124 .0249 .0134 0 .0076 0 |
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OH10 .4873 0 .2926 .5 .0176 .0124 .0249 .0134 0 .0076 0 |
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O11 .2346 -.2608 .2940 .0197 .0255 .0192 .0170 .0029 .0151 .0050 |
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O12 .5 .014 .5 .5 .0188 .0080 .0314 .0151 0 .0069 0 |
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Wat1 .4657 -.1347 .0586 .0483 .0370 .0641 .0462 -.0199 .0286 .0002 |
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Wat2 .6294 0 .1650 .0397 .0230 .0528 .0335 0 .0146 0 |
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Wat3 -.2077 0 .2216 .0405 .0535 .0400 .0459 0 .0405 0 |
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Wat4 .1277 -.0504 .3390 .5 .0368 .0318 .0602 .0240 .0059 .0208 .0125 |
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Wat5 -.1056 -.030 .4644 .5 .0698 .0716 .0676 .0577 -.0145 .0376 .0054 |
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Wat6 -.2951 -.0419 .4039 .5 .0319 .0370 .0279 .0386 .0032 .0284 -.0007 |
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Wat7 -.2335 -.2001 .5028 .5 .0385 .0656 .0251 .0475 .0084 .0471 .0010 |
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Wat8 .4798 -.3068 .3544 .1214 .0738 .0658 .1078 .0163 .0110 -.0224 |
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Wat9 .0569 -.2307 .2597 .5 .0537 .0446 .0429 .0558 -.0013 .0258 .0011 |
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Wat10 .417 -.200 .702 .25 .0494 |
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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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Betpakdalite-CaCa |
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Schmetzer K, Nuber B, Tremmel G |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1984 (1984) 393-403 |
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Betpakdalite from Tsumeb, Namibia: mineralogy, crystal chemistry and structure |
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Locality: Tsumeb, Namibia |
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_database_code_amcsd 0014792 |
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19.44 11.096 15.25 90 131.28 90 C2/m |
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atom x y z occ Uiso |
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KWl .4727 -.1513 .0715 .086 .0496 |
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WatWl .4727 -.1513 .0715 .574 .0496 |
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KW2 .6246 0 .1637 .086 .0263 |
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WatW2 .6246 0 .1637 .574 .0263 |
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Wat3 -.2182 0 .2148 .0859 |
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WatW4 .1279 -.0440 .3436 .419 .0377 |
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CaW5 -.1102 0 .4584 .1097 |
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WatW6 -.2961 -.0383 .4053 .419 .0551 |
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WatW7 -.2373 -.2029 .5021 .419 .0577 |
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WatW8 .4768 -.3072 .3483 .419 .0364 |
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WatW9 .0599 -.2382 .2794 .419 .0655 |
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Mol .2149 -.1609 .1941 .0135 |
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Mo2 .3713 0 .1976 .0134 |
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Mo3 .3750 0 .4235 .0165 |
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As -.1347 0 .0592 .0141 |
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Fel -.25 -.25 0 .0177 |
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Fe2 0 0 0 .0209 |
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K .5 0 0 .086 .0620 |
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Wat .5 0 0 .574 .0620 |
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Wat .1558 -.1695 .4928 .419 .0420 |
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O1 .2105 0 .0891 .0171 |
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O2 .2381 0 .2834 .0181 |
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O3 .3420 -.1248 .1036 .0207 |
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O4 .3493 -.1119 .2862 .0141 |
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O5 .2168 -.2529 .1010 .0195 |
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O6 .0939 -.1291 .1005 .0197 |
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O7 .1507 -.1243 -.1068 .0227 |
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O8 .0258 0 -.1102 .0238 |
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O9 .3695 -.1220 .4864 .0293 |
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O10 .4886 0 .2937 .0236 |
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O11 .2353 -.2589 .2939 .0263 |
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O12 .5 0 .5 .0313 |
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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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