Ettringite Gatta G D, Halenius U, Bosi F, Canadillas-Delgado L, Fernandez-Diaz M T American Mineralogist 104 (2019) 73-78 Minerals in cement chemistry: A single-crystal neutron diffraction study of ettringite, Ca6Al2(SO4)3(OH)12ยท27H2O Locality: NChwaning mine, Kuruman, South Africa _database_code_amcsd 0020840 11.1710 11.1710 21.3640 90.00 90.00 120.00 P31c atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Al1 0 0 -.0195 .0031 .0031 .0031 .0031 .0016 0 0 Al2 0 0 .2327 .0033 .0035 .0035 .0030 .0017 0 0 Ca1 .0065 .8102 .8565 .0144 .0149 .0143 .0142 .0074 .0011 -.0002 Ca2 .9871 .1818 .1069 .0055 .0068 .0048 .0050 .0030 .0007 .0004 O-H1 .9927 .1306 .92714 .0092 .0098 .0092 .0080 .0043 -.0006 .0005 O-H2 .0093 .8696 .03658 .0089 .0093 .0085 .0083 .0041 -.0004 .0008 O-H3 -.0014 .1332 .78580 .0059 .0065 .0066 .004 .0029 .0001 -.0007 O-H4 .0072 .8694 .1764 .0118 .0125 .0115 .0110 .0057 .0004 -.0008 OW5 -.0111 .3335 .02487 .0121 .0124 .0124 .0118 .0065 -.0003 .0013 OW6 .0103 .6626 .9399 .0158 .0157 .0163 .0153 .0079 .0003 .0009 OW7 .9943 .3397 .1877 .0206 .0218 .0205 .0207 .0116 .0005 -.0010 OW8 .9999 .6532 .7752 .0153 .0160 .0153 .0144 .0077 .0010 -.0020 OW9 .2636 .4072 .60549 .0127 .0125 .0129 .0128 .0065 -.0005 .0003 OW10 .7423 .5948 .36020 .0149 .0159 .0141 .0138 .0069 -.0007 .0002 OW11 .2392 .4028 .1124 .0290 .0291 .0283 .0287 .0137 .0000 -.0001 OW12 .7550 .5951 .8504 .0199 .0200 .0196 .0193 .0094 -.0002 -.0004 H1 -.0685 .5844 .9539 .0296 .0282 .0289 .031 .0139 .0004 .0052 H2 .7093 .5455 .4009 .0334 .037 .033 .027 .0151 .002 -.001 H3 .0731 .4169 .0096 .0231 .0203 .0226 .020 .0058 .003 .007 H4 .0119 .8000 .1988 .0300 .040 .025 .029 .0190 -.002 .006 H5 .0151 .8039 .0144 .0231 .0267 .0215 .0218 .0124 -.0003 -.0009 H6 .0824 .6433 .9442 .0343 .032 .036 .040 .0210 -.001 .000 H7 -.0825 .3596 .0175 .0223 .0226 .0249 .023 .0148 .003 .008 H8 .9866 .2040 .9486 .0322 .0368 .0306 .032 .0190 .0005 -.0029 H10 .7203 .5167 .8752 .0469 .047 .044 .048 .022 .002 .000 H11 .0713 .6450 .7576 .0418 .0417 .0423 .0432 .0223 .0036 -.0039 H12 .9216 .3588 .1971 .0378 .0352 .0391 .043 .0218 .0027 -.0057 H13 .9216 .5717 .7615 .057 .050 .057 .061 .024 .002 -.007 H14 -.0014 .2085 .7650 .0304 .0325 .0306 .0302 .0173 -.0011 .0014 H15 .2956 .4639 .6390 .0344 .0332 .0346 .0320 .0143 .0002 -.0033 H16 .2975 .4625 .5698 .0274 .0268 .0280 .0255 .0124 .0001 .0019 H17 .0816 .4196 .1963 .0455 .0453 .0448 .0443 .0208 -.0001 -.0032 H9 .2965 .3624 .1070 .0374 .042 .035 .038 .0208 .002 .000 H18 .6950 .6296 .8526 .0580 .0590 .0575 .0579 .0296 .0010 .0005 H19 .2851 .4950 .0958 .0424 .045 .038 .041 .0184 .005 .001 H20 .7175 .5153 .3303 .0396 .0383 .0391 .0362 .0155 .0017 -.0022 S1 1/3 2/3 .4756 .0035 .0035 .0035 .0034 .0018 0 0 O13 1/3 2/3 .4058 .0125 .0125 .0125 .0125 .0063 0 0 O15 .1938 .6268 .49952 .0128 .0125 .0130 .0128 .0063 .0005 -.0005 S2 1/3 2/3 .7304 .0037 .0038 .0038 .0035 .0019 0 0 O14 1/3 2/3 .7997 .0217 .0218 .0218 .0214 .0109 0 0 O16 .1919 .6240 .7076 .0186 .0181 .0187 .0178 .0083 -.0001 -.0005 S3 1/3 2/3 -.0101 .0125 .0125 .0125 .0125 .0063 0 0 O17 1/3 2/3 .0596 .0195 .0196 .0196 .0192 .0098 0 0 O18 .1934 .5668 -.0325 .0159 .0153 .0161 .0154 .0071 -.0002 -.0002 OW19 .1957 .5731 .2447 .5 .042 OW20 .2394 .5344 .2299 .5 .066 H21 .2865 .595 .2279 .5 .126 H22 .2579 .4760 .2015 .5 .062 H23 .1879 .5244 .2844 .5 .053 H24 .232 .4926 .2712 .5 .069