Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Note: x(B) corrected to match reported bond lengths
Sample: T = 817 C
_database_code_amcsd 0010950
8.092 8.796 7.7768 90 90 90 Pnam
atom      x      y       z  Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca    .3889  .0768     .25 2.127  .0092  .0062  .0085  -.0003      0       0
B     .2614  .4191   .4200 1.302  .0052  .0044  .0048  -.0002  .0001   .0001
Si   .05545 .19272 -.05656 1.057  .0046 .00314  .0041 -.00014 .00007 -.00020
O1    .1942  .0681  -.0055 2.128  .0084  .0048  .0111   .0025 -.0022  -.0013
O2    .1279  .3642  -.0410 1.802  .0078  .0041  .0087  -.0015 -.0030   .0004
O3    .4031  .3150   .0768 1.704  .0061  .0065  .0061   .0016  .0014   .0008
O4    .5108  .6678     .25 2.165  .0103  .0091  .0040   .0021      0       0
O5    .1878  .4256     .25 2.054  .0062  .0117  .0038   .0019      0       0