Mozartite
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
American Mineralogist 82 (1997) 841-848
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
single-crystal X-ray, FTIR, and structure modeling study
Sample: at T = 300 K
_database_code_amcsd 0001932
5.842 7.228 8.704 90 90 90 P2_12_12_1
atom     x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .0219 .37462  .67420       .0090  .0072  .0059  .0006      0  .0016
Mn   .7473 .25740 -.00342       .0040  .0059  .0049 -.0003  .0001 -.0004
Si   .5102  .6301  .81659       .0037  .0054  .0050  .0003      0      0
H     .030   .583    .042  .07
O1   .4898  .4535   .9332       .0064  .0070  .0066  .0003  .0005  .0006
O2   .0716  .7020   .0624       .0130  .0061  .0092 -.0004  .0010 -.0018
O3   .2714  .6573   .7222       .0045  .0076  .0070  .0004 -.0003  .0019
O4   .7373  .6223   .7068       .0057  .0089  .0063  .0020  .0007  .0008
O5   .0028  .3944   .9391       .0042  .0058  .0067  .0004 -.0012  .0014