BaCuSi2O6
Sparta K M, Roth G
Acta Crystallographica B60 (2004) 491-495
Reinvestigation of the structure of BaCuSi2O6 - evidence for a phase
transition at high temperature
Note: T = 640 K
Locality: synthetic
_database_code_amcsd 0018748
7.1104 7.1104 11.175 90 90 90 I4/mmm
atom     x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba       0    .5    .25      .0238  .0238   .025      0      0      0
Cu       0     0 .12341       .019   .019   .022      0      0      0
Si   .2756 .2756      0      .0101  .0101  .0269  -.001      0      0
O1   .2415    .5  .0239  .5   .049    .01   .043      0   .022      0
O2   .1916 .1916  .1209      .0478  .0478   .022  -.021  .0004  .0004