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Hexahydroborite |
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Simonov M A, Yamnova N A, Kazanskaya E V, Egorov-Tismenko Yu K, Belov N V |
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Doklady Akademii Nauk SSSR 228 (1976) 1337-1340 |
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Crystal structure of Ca(B(OH)4)2(H2O)2 |
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Note: Data is transformed from 1st setting to 2nd setting |
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_database_code_amcsd 0012453 |
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8.006 6.649 8.012 90 104.21 90 P2/a |
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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 .75 -.0314 0 .86 .00327 .00486 .00431 0 .0011 0 |
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B .9313 -.7292 .8188 .97 .00352 .00458 .00468 .0007 -.0002 .0001 |
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O1 .8698 -.5229 .7785 1.45 .00618 .00514 .00775 .0000 .0015 .0002 |
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O2 .9665 -.7774 .0076 1.24 .00610 .00689 .00418 -.0017 .0009 .0000 |
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O3 .0982 -.7510 .7756 1.23 .00365 .00808 .00596 -.0013 .0008 .0013 |
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O4 .8073 -.8829 .7344 1.25 .00506 .00650 .00530 -.0022 .0000 -.0010 |
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O5 .9564 -.2111 .5788 1.88 .00809 .01283 .00613 .0005 .0013 .0012 |
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H1 .293 -.149 .339 8.3 |
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H2 .420 -.767 .344 5.4 |
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H3 .011 -.678 .081 6.2 |
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H4 .068 -.674 .379 8.3 |
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H5 .103 -.886 .381 8.2 |
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H6 .235 -.510 .216 4.4 |
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Pentahydroborite |
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Kazanskaya E V, Chemodina T N, Egorov-Tismenko Y K, Simonov M A, Belov N V |
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Soviet Physics - Crystallography 22 (1977) 35-36 |
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Refined crystal structure of pentahydroborite Ca(B2O(OH)6)*(H2O)2 |
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_database_code_amcsd 0015573 |
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7.845 6.525 8.124 111.62 111.19 73.44 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 .0003 .4034 .2346 .005351 .004276 .003919 -.000988 .001536 .001331 |
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B1 .681 .377 .847 .004339 .006308 .004301 -.001163 .000480 .000000 |
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B2 .003 .153 .798 .004821 .006308 .002867 -.001163 .000480 .000000 |
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O4 .8543 .3502 .8084 .004821 .005607 .008602 .000581 .002400 .002894 |
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O1 .0589 .0655 .3095 .006749 .005607 .006690 .000116 .000480 .002894 |
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O2 .1155 .1430 .9854 .006267 .009813 .004779 -.001744 .000480 .002894 |
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O3 .1143 .2010 .7037 .005785 .009112 .006690 -.002325 .002400 .002315 |
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O5 .7180 .2989 .0088 .005785 .009112 .003823 .001744 .000480 .003473 |
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O6 .5378 .2593 .6873 .004339 .010514 .005257 -.001163 .000000 .001158 |
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O7 .4050 .3798 .1164 .003856 .007009 .008602 .001163 .001920 .002315 |
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O8 .7925 .4912 .4449 .004339 .011916 .005734 -.001163 .000000 .002894 |
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O9 .5900 .1399 .3530 .011087 .013318 .010035 .001163 .003840 .004630 |
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H1 .089 .078 .436 8 |
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H2 .166 .022 .989 12 |
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H3 .764 .904 .282 17 |
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H4 .614 .274 .053 8 |
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H5 .756 .355 .421 9 |
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H6 .700 .603 .400 9 |
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H7 .311 .324 .053 5 |
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H8 .470 .873 .301 8 |
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H9 .567 .186 .477 5 |
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H10 .530 .239 .277 4 |
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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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The hydrogen bonds in the crystal structure of the niphontovite |
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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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