Ettringite
Hartman M R, Berliner R
Cement and Concrete Research 36 (2006) 364-370
Investigation of the structure of ettringite by time-of-flight neutron powder
diffraction techniques
Locality: synthetic
_database_code_amcsd 0012178
11.166881 11.166881 21.35366 90 90 120 P31c
atom       x       y       z   occ   Uiso
Ca1   .01728  .81739  .87354        .0016
Ca2   .99562  .18454  .12035        .0053
Al1        0       0       0        .0087
Al2        0       0   .2500        .0145
S1       1/3     2/3  .48610        .0034
S2       1/3     2/3  .75133        .0010
S3       1/3     2/3  .00518        .0031
O1    .98382  .12132  .94179       .00018
H1    .98854  .20257  .96238 .9623  .0217
O2    .98842  .86144  .04767       .00153
H2    .01959  .80734  .03030 .9623  .0062
O3   -.00939  .12449  .80253       .00081
H3   -.00130  .20769  .78399 .9623  .0304
O4    .00098  .86182  .18962       .00127
H4    .00302  .79409  .21801 .9623  .0059
O5   -.01163  .33879  .04562        .0144
H5a   .06576  .41250  .02238 .9623  .0183
H5b  -.08851  .35436  .03612 .9623  .0272
O6    .00925  .66069  .95641        .0064
H6a  -.08154  .58617  .96669 .9623  .0128
H6b   .08387  .64300  .96162 .9623  .0219
O7    .00390  .34609  .20013        .0088
H7a   .07465  .40037  .22763 .9623  .0300
H7b  -.07236  .35908  .21121 .9623  .0254
O8    .99670  .65662  .78884        .0048
H8a   .91400   .5666  .78262 .9623  .0224
H8b   .06053  .62622  .78286 .9623  .0314
O9    .27089  .40715  .62005        .0042
H9a   .28372  .47302  .65001 .9623  .0612
H9b   .29146  .46375  .57734 .9623  .0358
O10   .75483  .60037  .37292        .0254
H10a  .70681  .53234  .33675 .9623  .0344
H10b  .70225 .535754  .40751 .9623  .0109
O11   .25358  .41070  .13011        .0124
H11a  .31831  .37355  .12870 .9623  .0536
H11b  .28293  .49551  .10470 .9623  .0039
O12   .75758  .58990  .86986        .0107
H12a  .70580  .64553  .87646 .9623  .0284
H12b  .68462  .49216  .85504 .9623  .0686
O13      1/3     2/3  .42314        .0208
O14      1/3     2/3  .81909        .0465
O15      1/3     2/3  .06442        .0192
O16   .19724  .62973  .51087        .0106
O17   .19730  .63822  .71742        .0238
O18   .18695  .56856 -.01993        .0069
O19   .19655  .62933  .23225 .4986 .00016
H19a  .27865  .63321  .24555 .4774  .0311
H19b  .21255  .72514  .20972 .4774  .0277