Hatrurite
Nishi F, Takeuchi Y
Zeitschrift fur Kristallographie 168 (1984) 197-212
The rhombohedral structure of tricalcium silicate at 1200 C
Locality: synthetic
Sample: T = 1200 C
Note: cannot reconcile reported structure with reported bond lengths
_database_code_amcsd 0010872
7.135 7.135 25.586 90 90 120 R3m
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1   .488 -.488 -.001      5.8  .0301  .0301  .0033  .0175 -.0010  .0010
Ca2   .826 -.826  .111      7.3  .0244  .0244  .0050  .0062  .0014 -.0014
Ca3   .509 -.509  .225      4.0  .0277  .0277  .0015  .0165 -.0005  .0005
Si1      0     0     0      2.4  .0099  .0099  .0012  .0050      0      0
Si2      0     0  .213      5.5  .0157  .0157  .0039  .0079      0      0
Si3      0     0  .784      3.0  .0087  .0087  .0021  .0044      0      0
O1       0     0  .385        3
O2       0     0  .504       13
O3       0     0  .627        1
OU14  .057 -.057  .057 1/3   36
OU15 -.130  .130  .007 1/3   11
OU16  .223  .148 -.032 1/3   11
OU24  .016 -.016  .276 .10    1
OU25 -.128  .128  .199 .10    1
OU26  .241  .130  .188 .10    1
OD21  .032 -.032  .152 .23    1
OD22 -.131  .131  .219 .23    1
OD23  .234  .137  .241 .23    1
OU34 -.032  .032  .845 1/3    5
OU35  .131 -.131  .778 1/3   22
OU36  .137  .234  .756 1/3   22