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 = 400 K
_database_code_amcsd 0007458
13.0531 8.8344 5.8692 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   .89033 .05069 .00646 .0093  .0093  .0090  .0097 -.0002 -.0008  .0010
FeB    .94032 .73939    .25 .0101  .0111  .0090  .0104 -.0007      0      0
Ca     .81294 .37062    .75 .0102  .0095  .0085  .0127  .0009      0      0
Si1    .95960 .36816    .25 .0065  .0071  .0068  .0059      0      0      0
Si2    .67956 .22704    .25 .0067  .0072  .0069  .0062  .0008      0      0
O1     .01034 .02908    .75 .0131  .0139  .0113  .0143  .0014      0      0
O2o    .93618 .27203 .01676 .0094  .0120  .0093  .0071 -.0023 -.0007 -.0019
O3     .77722 .10929    .25 .0094  .0076  .0094  .0113  .0020      0      0
O4o    .67096 .32975 .01886 .0104  .0118  .0098  .0098  .0006  .0007  .0015
O5     .58469 .10115    .25 .0092  .0076  .0084  .0118  .0005      0      0
O6     .60171 .02444    .75 .0133  .0122  .0096  .0183 -.0027      0      0
OH7    .79764 .10918    .75 .0095  .0105  .0095  .0088  .0005      0      0