American Mineralogist Crystal Structure Database

1 matching records for this search.

Uralborite
Download hom/uralborite.pdf
Simonov M A, Egorov-Tismenko Y K, Belov N V
 
Doklady Akademii Nauk SSSR 234 (1977) 822-825
Accurate crystal structure of uralborite, Ca2[B4O4(OH)8]
_database_code_amcsd 0012456
6.927 9.836 12.331 90 90 97.81 P2_1/n
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1  .30116 .23861 .74017  .65 .003291 .001685 .001134  .000037  .000000 -.000021
Ca2  .28021 .86440 .59960  .62 .003291 .001711 .000986  .000037 -.000118 -.000062
B1    .2575  .3361  .9924  .68 .003344 .002080 .001069  .000523  .000000  .000083
B2    .1757  .5203  .8475  .62 .003397 .001474 .001118  .000374  .000414  .000312
B3    .3146  .7657  .8350  .67 .003503 .001948 .001118  .000299  .000000  .000083
B4    .4008  .5956  .6953  .67 .003503 .001474 .001348  .000374 -.000118  .000166
O1    .1320  .4077  .9256  .76 .002973 .002343 .001430 -.000224 -.000325  .000770
O2    .4124  .2770  .9297  .78 .004087 .002396 .001233  .000561  .000295 -.000333
O3    .2439  .6493  .9047  .62 .004140 .001422 .000888 -.000299  .000177  .000000
O4    .4261  .8772  .9004  .85 .004618 .001975 .001480 -.000374 -.000355 -.000229
O5    .0924  .0649  .8486  .76 .003291 .001896 .001677  .000561 -.000798  .000062
O6    .1475  .8230  .7806  .73 .003822 .001948 .001266  .000636 -.000148  .000187
O7    .3166  .4861  .7661  .63 .003450 .001343 .001167  .000000  .000355  .000146
O8    .4445  .7279  .7510  .62 .003344 .001343 .001348 -.000075  .000591 -.000042
O9    .4836  .0369  .7072  .67 .002973 .001764 .001398  .000262  .000502  .000000
O10   .2686  .6129  .6011 1.04 .005945 .002922 .001480  .000598  .000857  .000354
O11   .1501  .0745  .5803  .87 .004034 .002659 .001381  .000486  .000768  .000811
O12   .3619  .2821  .5460  .87 .005308 .002027 .001348 -.000710 -.000177 -.000749
H1     .135   .905   .810  3.8
H2     .030   .084   .582  4.6
H3     .054   .288   .475  3.1
H4     .018   .506   .268  5.1
H5     .154   .590   .448  6.5
H6     .095   .087   .906  6.0
H7     .025   .241   .050  5.7
H8     .191   .540   .594  8.2
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