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 = 380 K
_database_code_amcsd 0007457
13.05330 8.83450 5.86740 90 90 90 Pnam
atom        x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeAo   .89027 .05075 .00665 .0089  .0087  .0087  .0094 -.0001 -.0007  .0008
FeB    .94035 .73943    .25 .0095  .0106  .0086  .0095 -.0006      0      0
Ca     .81299 .37056    .75 .0097  .0089  .0082  .0121  .0007      0      0
Si1    .95958 .36809    .25 .0063  .0068  .0067  .0055  .0001      0      0
Si2    .67942 .22704    .25 .0063  .0067  .0068  .0057  .0006      0      0
O1     .01020 .02930    .75 .0131  .0137  .0112  .0144  .0003      0      0
O2o    .93631 .27187 .01664 .0091  .0104  .0098  .0072 -.0013 -.0001 -.0017
O3     .77705 .10968    .25 .0094  .0097  .0088  .0097  .0011      0      0
O4o    .67107 .32947 .01850 .0098  .0107  .0108  .0080  .0001  .0004  .0016
O5     .58481 .10132    .25 .0089  .0083  .0091  .0095  .0005      0      0
O6     .60190 .02427    .75 .0127  .0116  .0089  .0177 -.0029      0      0
OH7    .79761 .10879    .75 .0088  .0090  .0094  .0081  .0015      0      0