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 = 450 K
_database_code_amcsd 0007508
7.0706 8.7416 6.5751 90 113.768 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   .2432 .4186 .2509 .01455 .00225 .00595  .00226 -.00031  .00180
Ti   .5012 .2515 .7503 .00766 .00230 .00402  .00103  .00113       0
Si   .7509 .4328 .2511 .00307 .00129 .00251  .00079  .00049  .00037
O1   .7486 .3210 .7507 .00498 .00285 .00966  .00299  .00335 -.00005
O2A  .9112 .3155 .4366 .00670 .00483 .00186 -.00067 -.00234  .00013
O2B  .0889 .1834 .0659 .00875 .00235 .00657  .00214  .00458  .00072
O3A  .3837 .4600 .6471 .00462 .00053 .01064 -.00127  .00464  .00372
O3B  .6185 .0391 .8531 .00814 .00499 .00372  .00347  .00181  .00573