Ca.721Nd.494Zr.772Ti1.997O7
Coelho A A, Cheary R W, Smith K L
Journal of Solid State Chemistry 129 (1997) 346-359
Analysis and structural determination of Nd-substituted zirconolite-4M
Locality: synthetic
_database_code_amcsd 0013921
12.522 7.222 22.987 90 84.791 90 C2/c
atom      x      y      z occ
CaP1      0  .1246    .25 .41
NdP1      0  .1246    .25 .09
CaP2  .7529  .8734  .2508 .69
NdP2  .7529  .8734  .2508 .30
ZrP       0  .6287    .25 .26
TiP       0  .6287    .25 .24
NdZ   .8751  .3777  .4931 .61
CaZ   .8751  .3777  .4931 .38
Zr    .8738  .8765  .4989 .92
Ti    .8738  .8765  .4989 .08
Ti11  .0640  .8842  .3786 .82
Zr11  .0640  .8842  .3786 .18
Ti12  .7838  .1359  .3797 .40
Zr12  .7838  .1359  .3797 .10
Ti11a .4390  .1158  .6286 .82
Zr11a .4390  .1158  .6286 .18
Ti12a .1588  .8641  .6297 .40
Zr12a .1588  .8641  .6297 .10
Ti3   .8032  .6244  .3764
O11   .0083  .1210  .3625
O12   .8040  .1126  .4539
O13   .0619  .9067  .4596
O14   .9059  .4240  .3934
O15   .0639  .8350  .2901
O16   .7592  .6164  .4587
O17   .9095  .8180  .3890
O11a  .3833  .8790  .6125
O12a  .1790  .8874  .7039
O13a  .4369  .0933  .7096
O14a  .2809  .5760  .6434
O15a  .4389  .1650  .5401
O16a  .1342  .3836  .7087
O17a  .2845  .1820  .6390