Ettringite
Goetz-Neunhoeffer F, Neubauer J
Powder Diffraction 21 (2006) 4-11
Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure
for quantitative X-ray diffraction analysis
Locality: synthetic
_database_code_amcsd 0017886
11.229 11.229 21.478 90 90 120 P31c
atom      x     y    z  occ Biso
Cal    .002  .813 .875       1.7
Ca2    .993  .184 .122       1.8
Al1       0     0    0       1.2
Al2       0     0  .25       1.2
S1      1/3   2/3 .492       2.2
S2      1/3   2/3 .751       1.6
S3      1/3   2/3 .009       1.4
O13     1/3   2/3 .425       1.9
O14     1/3   2/3 .819       7.8
O15     1/3   2/3 .076       4.2
O16   .1950 .6280 .519       4.7
O17   .1950 .6200 .724       4.3
O18   .1920 .5850 .982       2.1
Oh1    .997  .122 .945       2.2
H1     .985  .192 .966       2.6
Oh2    .002  .869 .054         1
H2     .019  .810 .026       1.2
Oh3    .999  .128 .801       1.6
H3     .990  .200 .778       1.9
Oh4    .003  .871 .196         1
H4     .006  .791 .213       1.2
Ow5    .994  .342 .046       3.9
H5a    .060  .405 .017       4.7
H5b    .920  .362 .044       4.7
Ow6    .018  .684 .957       1.8
H6a    .936  .599 .965       2.2
H6b    .091  .666 .965       2.2
Ow7    .003  .340 .206       3.6
H7a    .078  .401 .232       4.3
H7b    .923  .334 .221       4.3
Ow8    .990  .630 .795       3.1
H8a    .918  .536 .793       3.7
H8b    .073  .627 .792       3.7
Ow9    .265  .406 .622       2.9
H9a    .293  .476 .654       3.5
H9b    .295  .456 .584       3.5
Ow10   .789  .624 .362       4.8
H10a   .754  .556 .330       5.8
H10b   .764  .573 .400       5.8
Ow11   .266  .408 .126       4.8
H11a   .337  .388 .116       5.8
H11b   .291  .492 .104       5.8
Ow12   .752  .598 .865       1.7
H12a   .699  .639 .877         2
H12b   .687  .502 .860         2
Ow19   .227  .685 .243  2/3  5.4
H19a   .325  .728 .239  2/3  6.5
H19b   .200  .727 .211  2/3  6.5