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 = 350 K
_database_code_amcsd 0007504
7.0746 8.7373 6.5723 90 113.811 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   .2429 .4186 .2513 .01219 .00193 .00499  .00019 -.00037  .00006
Ti   .5127 .2536 .7496 .00429 .00183 .00343  .00028  .00101  .00004
Si   .7485 .4327 .2491 .00282 .00095 .00223 -.00004  .00068 -.00002
O1   .7488 .3213 .7491 .00378 .00231 .00835  .00041  .00300  .00024
O2A  .9103 .3159 .4343 .00646 .00299 .00298  .00018  .00082 -.00007
O2B  .0881 .1848 .0641 .00656 .00290 .00376  .00040  .00167  .00020
O3A  .3829 .4610 .6463 .00585 .00208 .00637  .00099  .00301  .00122
O3B  .6187 .0399 .8527 .00537 .00188 .00610  .00096  .00256  .00082