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Uralborite |
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Simonov M A, Egorov-Tismenko Y K, Belov N V |
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Doklady Akademii Nauk SSSR 234 (1977) 822-825 |
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Accurate crystal structure of uralborite, Ca2[B4O4(OH)8] |
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_database_code_amcsd 0012456 |
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6.927 9.836 12.331 90 90 97.81 P2_1/n |
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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 .30116 .23861 .74017 .65 .003291 .001685 .001134 .000037 .000000 -.000021 |
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Ca2 .28021 .86440 .59960 .62 .003291 .001711 .000986 .000037 -.000118 -.000062 |
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B1 .2575 .3361 .9924 .68 .003344 .002080 .001069 .000523 .000000 .000083 |
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B2 .1757 .5203 .8475 .62 .003397 .001474 .001118 .000374 .000414 .000312 |
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B3 .3146 .7657 .8350 .67 .003503 .001948 .001118 .000299 .000000 .000083 |
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B4 .4008 .5956 .6953 .67 .003503 .001474 .001348 .000374 -.000118 .000166 |
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O1 .1320 .4077 .9256 .76 .002973 .002343 .001430 -.000224 -.000325 .000770 |
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O2 .4124 .2770 .9297 .78 .004087 .002396 .001233 .000561 .000295 -.000333 |
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O3 .2439 .6493 .9047 .62 .004140 .001422 .000888 -.000299 .000177 .000000 |
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O4 .4261 .8772 .9004 .85 .004618 .001975 .001480 -.000374 -.000355 -.000229 |
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O5 .0924 .0649 .8486 .76 .003291 .001896 .001677 .000561 -.000798 .000062 |
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O6 .1475 .8230 .7806 .73 .003822 .001948 .001266 .000636 -.000148 .000187 |
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O7 .3166 .4861 .7661 .63 .003450 .001343 .001167 .000000 .000355 .000146 |
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O8 .4445 .7279 .7510 .62 .003344 .001343 .001348 -.000075 .000591 -.000042 |
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O9 .4836 .0369 .7072 .67 .002973 .001764 .001398 .000262 .000502 .000000 |
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O10 .2686 .6129 .6011 1.04 .005945 .002922 .001480 .000598 .000857 .000354 |
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O11 .1501 .0745 .5803 .87 .004034 .002659 .001381 .000486 .000768 .000811 |
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O12 .3619 .2821 .5460 .87 .005308 .002027 .001348 -.000710 -.000177 -.000749 |
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H1 .135 .905 .810 3.8 |
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H2 .030 .084 .582 4.6 |
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H3 .054 .288 .475 3.1 |
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H4 .018 .506 .268 5.1 |
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H5 .154 .590 .448 6.5 |
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H6 .095 .087 .906 6.0 |
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H7 .025 .241 .050 5.7 |
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H8 .191 .540 .594 8.2 |
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