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 = 500 K
_database_code_amcsd 0001933
5.846 7.248 8.726 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   .0210  .3746  .67425       .0156  .0125  .0085  .0008  .0004  .0019
Mn   .7477 .25699 -.00342       .0058  .0083  .0059 -.0005  .0007 -.0004
Si   .5096  .6290   .8163       .0072  .0082  .0069 -.0006  .0002  .0006
H     .060   .579    .031  .08
O1   .4907  .4531   .9333       .0106  .0095  .0096   .001   .001  .0017
O2   .0676  .7026   .0627        .023   .010   .013  .0002   .001 -.0047
O3   .2721  .6552   .7219        .005   .016   .011  .0008 -.0015  .0009
O4   .7368  .6221   .7072        .012   .015   .007   .003  .0010  .0014
O5   .0027  .3933  -.0610       .0071  .0089   .010  -.001  -.002  .0005