American Mineralogist Crystal Structure Database

2 matching records for this search.

Forsterite
Download hom/forsterite.pdf
Kirfel A, Lippmann T, Blaha P, Schwarz K, Cox D F, Rosso K M, Gibbs G V
 
Physics and Chemistry of Minerals 32 (2005) 301-313
Electron density distribution and bond critical point properties
for forsterite, Mg2 SiO4, determined with synchrotron single
crystal X-ray diffraction data
Note: Olivine
Sample: (HO;0.7) refinement
_database_code_amcsd 0008970
4.752 10.192 5.978 90 90 90 Pbnm
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00408 .00643 .00426  .00018 -.00058  .00107
Mg2  .50846 .77742    .25 .00507 .00425 .00526 -.00016       0       0
Si   .07353 .59403    .25 .00247 .00369 .00360 -.00016       0       0
O1   .73408 .59155    .25 .00278 .00622 .00530 -.00008       0       0
O2   .22160 .44704    .25 .00458 .00369 .00568 -.00004       0       0
O3   .22253 .66316 .46697 .00475 .00599 .00468 -.00017 -.00027 -.01044
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View JMOL 3-D Structure (permalink)
 
CaAlF5
 
Body M, Silly G, Legein C, Buzare J Y, Calvayrac F, Blaha P
 
Journal of Solid State Chemistry 178 (2005) 3655-3661
Structural investigations of beta-CaAlF5 by coupling powder XRD,
NMR, EPR and spectroscopic parameter calculations
Locality: synthetic
_database_code_amcsd 0018520
5.3361 9.8298 7.3271 90 109.911 90 P2_1/c
atom     x     y      z Biso
Ca   .4717 .4818  .2460  2.9
Al   .0985 .2502 -.1001  2.1
F1   .1081 .6104  .1751  3.4
F2   .8468 .3632  .3541  2.3
F3   .6273 .6277  .0603  3.7
F4   .1473 .2812  .1574  2.7
F5   .3368 .1207  .9849  3.0
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View JMOL 3-D Structure (permalink)
 
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