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Ettringite |
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Gatta G D, Halenius U, Bosi F, Canadillas-Delgado L, Fernandez-Diaz M T |
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American Mineralogist 104 (2019) 73-78 |
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Minerals in cement chemistry: A single-crystal neutron diffraction study |
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of ettringite, Ca6Al2(SO4)3(OH)12·27H2O |
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Locality: NChwaning mine, Kuruman, South Africa |
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_database_code_amcsd 0020840 |
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11.1710 11.1710 21.3640 90.00 90.00 120.00 P31c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al1 0 0 -.0195 .0031 .0031 .0031 .0031 .0016 0 0 |
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Al2 0 0 .2327 .0033 .0035 .0035 .0030 .0017 0 0 |
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Ca1 .0065 .8102 .8565 .0144 .0149 .0143 .0142 .0074 .0011 -.0002 |
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Ca2 .9871 .1818 .1069 .0055 .0068 .0048 .0050 .0030 .0007 .0004 |
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O-H1 .9927 .1306 .92714 .0092 .0098 .0092 .0080 .0043 -.0006 .0005 |
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O-H2 .0093 .8696 .03658 .0089 .0093 .0085 .0083 .0041 -.0004 .0008 |
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O-H3 -.0014 .1332 .78580 .0059 .0065 .0066 .004 .0029 .0001 -.0007 |
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O-H4 .0072 .8694 .1764 .0118 .0125 .0115 .0110 .0057 .0004 -.0008 |
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OW5 -.0111 .3335 .02487 .0121 .0124 .0124 .0118 .0065 -.0003 .0013 |
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OW6 .0103 .6626 .9399 .0158 .0157 .0163 .0153 .0079 .0003 .0009 |
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OW7 .9943 .3397 .1877 .0206 .0218 .0205 .0207 .0116 .0005 -.0010 |
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OW8 .9999 .6532 .7752 .0153 .0160 .0153 .0144 .0077 .0010 -.0020 |
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OW9 .2636 .4072 .60549 .0127 .0125 .0129 .0128 .0065 -.0005 .0003 |
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OW10 .7423 .5948 .36020 .0149 .0159 .0141 .0138 .0069 -.0007 .0002 |
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OW11 .2392 .4028 .1124 .0290 .0291 .0283 .0287 .0137 .0000 -.0001 |
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OW12 .7550 .5951 .8504 .0199 .0200 .0196 .0193 .0094 -.0002 -.0004 |
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H1 -.0685 .5844 .9539 .0296 .0282 .0289 .031 .0139 .0004 .0052 |
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H2 .7093 .5455 .4009 .0334 .037 .033 .027 .0151 .002 -.001 |
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H3 .0731 .4169 .0096 .0231 .0203 .0226 .020 .0058 .003 .007 |
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H4 .0119 .8000 .1988 .0300 .040 .025 .029 .0190 -.002 .006 |
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H5 .0151 .8039 .0144 .0231 .0267 .0215 .0218 .0124 -.0003 -.0009 |
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H6 .0824 .6433 .9442 .0343 .032 .036 .040 .0210 -.001 .000 |
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H7 -.0825 .3596 .0175 .0223 .0226 .0249 .023 .0148 .003 .008 |
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H8 .9866 .2040 .9486 .0322 .0368 .0306 .032 .0190 .0005 -.0029 |
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H10 .7203 .5167 .8752 .0469 .047 .044 .048 .022 .002 .000 |
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H11 .0713 .6450 .7576 .0418 .0417 .0423 .0432 .0223 .0036 -.0039 |
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H12 .9216 .3588 .1971 .0378 .0352 .0391 .043 .0218 .0027 -.0057 |
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H13 .9216 .5717 .7615 .057 .050 .057 .061 .024 .002 -.007 |
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H14 -.0014 .2085 .7650 .0304 .0325 .0306 .0302 .0173 -.0011 .0014 |
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H15 .2956 .4639 .6390 .0344 .0332 .0346 .0320 .0143 .0002 -.0033 |
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H16 .2975 .4625 .5698 .0274 .0268 .0280 .0255 .0124 .0001 .0019 |
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H17 .0816 .4196 .1963 .0455 .0453 .0448 .0443 .0208 -.0001 -.0032 |
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H9 .2965 .3624 .1070 .0374 .042 .035 .038 .0208 .002 .000 |
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H18 .6950 .6296 .8526 .0580 .0590 .0575 .0579 .0296 .0010 .0005 |
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H19 .2851 .4950 .0958 .0424 .045 .038 .041 .0184 .005 .001 |
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H20 .7175 .5153 .3303 .0396 .0383 .0391 .0362 .0155 .0017 -.0022 |
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S1 1/3 2/3 .4756 .0035 .0035 .0035 .0034 .0018 0 0 |
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O13 1/3 2/3 .4058 .0125 .0125 .0125 .0125 .0063 0 0 |
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O15 .1938 .6268 .49952 .0128 .0125 .0130 .0128 .0063 .0005 -.0005 |
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S2 1/3 2/3 .7304 .0037 .0038 .0038 .0035 .0019 0 0 |
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O14 1/3 2/3 .7997 .0217 .0218 .0218 .0214 .0109 0 0 |
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O16 .1919 .6240 .7076 .0186 .0181 .0187 .0178 .0083 -.0001 -.0005 |
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S3 1/3 2/3 -.0101 .0125 .0125 .0125 .0125 .0063 0 0 |
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O17 1/3 2/3 .0596 .0195 .0196 .0196 .0192 .0098 0 0 |
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O18 .1934 .5668 -.0325 .0159 .0153 .0161 .0154 .0071 -.0002 -.0002 |
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OW19 .1957 .5731 .2447 .5 .042 |
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OW20 .2394 .5344 .2299 .5 .066 |
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H21 .2865 .595 .2279 .5 .126 |
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H22 .2579 .4760 .2015 .5 .062 |
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H23 .1879 .5244 .2844 .5 .053 |
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H24 .232 .4926 .2712 .5 .069 |
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View JMOL 3-D Structure (permalink) |
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