Titanite
Ghose S, Ito Y, Hatch D M
Physics and Chemistry of Minerals 17 (1991) 591-603
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
I. A high temperature X-ray diffraction study of the order parameter
and transition mechanism
Sample: T = 400 K
_database_code_amcsd 0007505
7.0730 8.7374 6.5716 90 113.804 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2438 .4187 .2511 .01300 .00227 .00657 -.00017 -.00039 -.00045
Ti   .5114 .2533 .7497 .00599 .00236 .00386  .00040  .00106 -.00036
Si   .7488 .4327 .2493 .00270 .00083 .00271  .00019  .00051  .00022
O1   .7487 .3213 .7481 .00388 .00250 .00942 -.00012  .00322  .00015
O2A  .9102 .3160 .4346 .00733 .00337 .00252  .00034  .00030 -.00014
O2B  .0879 .1848 .0639 .00665 .00320 .00518  .00019  .00201  .00035
O3A  .3829 .4606 .6466 .00648 .00238 .00663  .00066  .00288  .00076
O3B  .6184 .0395 .8524 .00662 .00197 .00611  .00091  .00301  .00074