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 = 430 K
_database_code_amcsd 0007506
7.0715 8.7365 6.5717 90 113.788 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   .2459 .4187 .2515 .01387 .00198 .00527  .00017 -.00076 -.00030
Ti   .5096 .2530 .7497 .00618 .00206 .00364  .00058  .00115 -.00003
Si   .7481 .4328 .2489 .00288 .00113 .00222 -.00013  .00063 -.00025
O1   .7490 .3207 .7488 .00382 .00252 .00929 -.00056  .00314 -.00068
O2A  .9102 .3160 .4342 .00698 .00307 .00455  .00006  .00070 -.00055
O2B  .0885 .1839 .0642 .00760 .00339 .00354  .00074  .00156  .00113
O3A  .3832 .4603 .6468 .00631 .00231 .00741  .00115  .00351  .00149
O3B  .6183 .0398 .8528 .00615 .00208 .00494  .00045  .00226 -.00023