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Nifontovite |
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Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V |
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Soviet Physics Doklady 23 (1978) 159-161 |
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Hydrogen bonds in the crystal structure of nifontovite Ca2/B5O3(OH)6/2*2H2O |
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_database_code_amcsd 0015605 |
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13.119 13.445 9.526 90 90 118.40 B2/b |
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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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Ca1 0 .25 .24378 .51 .000788 .000965 .001543 .000421 0 0 |
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Ca2 .33830 .57045 .90893 .56 .001070 .000947 .001791 .000550 -.000091 -.000067 |
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B1 .2606 .1680 .3402 .59 .001145 .000965 .001873 .000586 .000114 .000000 |
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B2 .0916 .1577 .4734 .53 .000976 .000786 .001653 .000385 .000068 .000067 |
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B3 .2428 .3430 .3488 .54 .001014 .000751 .001846 .000366 .000000 .000067 |
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O1 .1782 .1193 .4581 .62 .001201 .000983 .002094 .000623 .000455 .000466 |
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O2 .1384 .2770 .4367 .54 .000939 .000661 .002094 .000348 .000318 .000111 |
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O3 .3050 .4586 .4095 .72 .001521 .000661 .002369 .000256 -.000136 -.000111 |
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O4 .0107 .4054 .3771 .74 .001445 .000929 .002507 .000476 .000637 .000178 |
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O5 .3180 .2910 .3440 .59 .000864 .000786 .002479 .000403 .000250 .000155 |
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O6 .3435 .1230 .3425 .82 .001690 .001734 .002755 .001319 .000045 .000111 |
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O7 .4595 .3663 .1156 .74 .001164 .001555 .001625 .000476 -.000296 -.000244 |
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O8 .2037 .1187 .2046 1.00 .002027 .002413 .002039 .001392 -.000500 -.000999 |
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O9 .0186 .1396 .0460 1.22 .001915 .002020 .003857 .000623 .000660 -.000599 |
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O10 .1994 .3514 .2061 .72 .001352 .001626 .001625 .000788 .000000 .000155 |
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H1 .813 .006 .141 6.6 |
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H2 .977 .029 .376 8.2 |
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H3 .415 .172 .405 9.8 |
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H4 .596 .171 .197 5.9 |
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H5 .142 .130 .161 9.1 |
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H6 .554 .157 .471 5.7 |
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H7 .964 .075 .032 4.2 |
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H8 .766 .150 .136 8.8 |
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