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Frolovite |
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Simonov M A, Kazanskaya E V, Egorov-Tismenko Y K, Zhelezi E P, Belov N V |
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Doklady Akademii Nauk SSSR 230 (1976) 91-94 |
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Refinement of the crystal-structure of frolovite, Ca[B(OH)4]2 |
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Note: T = -140 C |
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_database_code_amcsd 0019822 |
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7.745 5.667 8.102 113.24 101.54 107.92 P-1 |
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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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Ca .23651 .01813 .18818 .36 .001916 .003957 .001826 .003103 .000790 .000845 |
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B1 .0287 .4076 .2353 .52 .002768 .006444 .002504 .004344 .001212 .001843 |
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B2 .4383 .3149 .7119 .48 .002555 .005539 .002191 .003879 .000896 .001305 |
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O1 .0660 .7080 .3016 .58 .003087 .007914 .002295 .004965 .001370 .002227 |
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O2 .0830 .2948 .0654 .54 .002875 .005992 .002608 .003956 .000896 .001613 |
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O3 .1433 .3739 .3859 .60 .003194 .006896 .003651 .004267 .001686 .000998 |
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O4 .1820 .7724 .8306 .56 .002981 .005766 .002556 .005973 .001159 .002073 |
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O5 .2384 .1414 .6825 .61 .003247 .005426 .003077 .005198 .000685 .001613 |
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O6 .4243 .7353 .1606 .51 .002715 .005992 .003077 .003646 .001475 .001075 |
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O7 .4675 .2288 .5267 .51 .002715 .006670 .002869 .003103 .001370 .001382 |
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O8 .4858 .6236 .8092 .53 .002821 .005879 .001982 .004810 .001001 .001305 |
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H1 .020 .292 .688 10.1 |
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H2 .191 .416 .078 2.9 |
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H3 .232 .485 .415 12 |
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H4 .793 .107 .202 3.5 |
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H5 .183 .027 .581 3 |
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H6 .541 .277 .929 3 |
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H7 .498 .150 .520 13 |
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H8 .609 .346 .204 2.7 |
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View JMOL 3-D Structure (permalink) |
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