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 = 100 K
_database_code_amcsd 0001931
5.837 7.211 8.693 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   .02238 .37501  .67430       .0040  .0035  .0034  .0001  .0002  .0008
Mn   .74729 .25758 -.00353      .00218 .00282  .0030 -.0003  .0004 -.0001
Si    .5104 .63076   .8168       .0023  .0027  .0026 -.0006 -.0002  .0005
H      .030   .583    .033  .04
O1    .4894  .4536   .9338       .0033  .0040  .0038  .0005  .0002  .0001
O2    .0741  .7006   .0619       .0061  .0034  .0051 -.0002 -.0009 -.0015
O3    .2708  .6578   .7220       .0025  .0042  .0034  .0008 -.0002  .0008
O4    .7379  .6217   .7067       .0036  .0056  .0034  .0011  .0001  .0006
O5    .0032  .3951  -.0601       .0031  .0038  .0047 -.0004 -.0008  .0003