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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 = 18 C |
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_database_code_amcsd 0019821 |
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7.774 5.680 8.136 113.15 101.67 107.87 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 .23679 .01781 .18910 .73 .003806 .007751 .004189 .002389 .001150 .002973 |
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B1 .0278 .4072 .2349 .84 .004388 .008987 .004551 .002697 .001464 .003277 |
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B2 .4388 .3151 .7120 .76 .004071 .008538 .003930 .002620 .001464 .002668 |
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O1 .0655 .7060 .3014 .99 .005868 .007527 .005999 .002774 .002091 .002896 |
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O2 .0830 .2948 .0654 1.00 .005445 .009774 .004809 .002389 .002091 .002439 |
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O3 .1418 .3711 .3841 1.10 .006608 .015727 .005430 .005472 .001412 .005335 |
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O4 .1819 .7728 .8315 1.00 .003965 .010560 .007343 .002312 .002091 .005107 |
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O5 .2392 .1436 .6828 1.11 .004176 .011459 .007085 .001695 .002248 .004192 |
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O6 .4245 .7349 .1612 .90 .005075 .011796 .004654 .004316 .001516 .004345 |
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O7 .4672 .2291 .5274 .91 .005762 .010560 .003723 .003545 .001778 .002896 |
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O8 .4862 .6227 .8083 .92 .004864 .006965 .005740 .002466 .001725 .002287 |
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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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