Thaumasite
Gatta G D, McIntyre G J, Swanson J G, Jacobsen S D
American Mineralogist 97 (2012) 1060-1069
Minerals in cement chemistry: A single-crystal neutron diffraction and
Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O
Note: T = 301 K
Locality: synthetic
_database_code_amcsd 0019078
11.0545 11.0545 10.4131 90 90 120 P6_3
atom      x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .1951 .9885 .2528 .0087  .0083  .0113  .0074  .0055 -.0023  -.004
Si        0     0 .0054 .0044
C       1/3   2/3 .4643 .0161   .012   .012   .025   .006      0      0
S       1/3   2/3 .9846  .094   .012   .012   .005   .006      0      0
O1    .3916 .2286 .2544 .0258  .0135   .017   .042  .0040  -.007  -.004
O2    .2616 .4030 .2541 .0207   .022   .013   .022   .005   .000   .001
O3    .0026 .3410 .0743 .0204   .017   .020   .028   .012  -.002   .008
O4    .0240 .3471 .4342 .0161   .011   .014   .020   .003   .000  -.008
O5    .2012 .6230 .4606 .0199   .012   .017   .031   .008   .000  -.001
O6    .1926 .6239 .0340 .0200   .011   .023   .023   .006   .003   .001
O7    .1304 .1254 .1073 .0069   .010   .009   .004   .006   .001  -.002
O8    .1308 .1243 .3991 .0094   .008   .006   .009   .000   .002  -.002
O9      1/3   2/3 .8468 .0018   .020   .020   .015   .010      0      0
H74   .2137 .1938 .0616  .027   .014   .017   .039  -.001  -.002  -.001
H83   .2096 .1960 .4442  .022   .023   .024   .013   .006  -.012  -.006
H12   .3663 .3000 .2532  .039   .038   .029   .054   .019   .006   .001
H19   .4885 .2706 .2751  .039   .021   .039   .051   .011  -.008  -.003
H25   .3008 .4660 .1793  .028   .039   .029   .020   .020   .012   .004
H26   .2963 .4625 .3288  .039   .038   .027   .040   .006   .011  -.006
H35   .0731 .4351 .0578  .032   .026   .020   .047   .011   .001   .007
H36  -.0853 .3364 .0493  .035   .030   .034   .034   .011  -.003   .000
H45   .0994 .4478 .4456  .032   .014   .025   .039  -.003   .006  -.009
H46  -.0621 .3489 .4562  .030   .020   .038   .039   .019   .005  -.008