Ilvaite
Ghose S, Tsukimura K, Hatch D M
Physics and Chemistry of Minerals 16 (1989) 483-496
Phase transitions in ilvaite, a mixed-valence iron silicate
II. A single-crystal X-ray diffraction study and Landau theory of the
monoclinic to orthorhombic phase transition induced by charge delocalization
Sample: T = 340 K
_database_code_amcsd 0007455
13.0466 8.8268 5.8647 90 90.124 90 P2_1/a
atom        x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeAo   .89022 .05037 .00712 .0084  .0082  .0083  .0088 -.0001 -.0005  .0006
FeAm   .89011 .05127 .49289 .0081  .0080  .0079  .0085 -.0002  .0005 -.0008
FeB    .94053 .73975 .24935 .0089  .0097  .0081  .0091 -.0006 -.0001 -.0002
Ca     .81296 .37036 .75122 .0091  .0086  .0077  .0113  .0008 -.0001 -.0001
Si1    .95950 .36829 .24980 .0060  .0065  .0061  .0055  .0001 -.0002 -.0002
Si2    .67950 .22704 .25058 .0063  .0065  .0065  .0059  .0005 -.0003  .0000
O1     .01030 .02886 .74514 .0118  .0101  .0106  .0149  .0025 -.0006  .0014
O2o    .93663 .27240 .01596 .0085  .0097  .0097  .0062 -.0014  .0001 -.0012
O2m    .93591 .27184 .48365 .0086  .0110  .0097  .0053 -.0012 -.0002  .0015
O3     .77721 .10951 .25205 .0086  .0079  .0081  .0101   .001  .0003  .0001
O4o    .67103 .32924 .01881 .0091  .0105  .0092  .0077  .0002  .0004  .0006
O4m    .67094 .33020 .48194 .0093  .0112  .0094  .0076  .0007 -.0005 -.0020
O5     .58484 .10095 .25066 .0089  .0079  .0089  .0099  .0011 -.0003  .0001
O6     .60165 .02469 .75094 .0116  .0103  .0093  .0154 -.0024  .0005  .0007
OH7    .79813 .10918 .74803 .0087  .0091  .0088  .0085  .0006 -.0003 -.0008