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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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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Ettringite |
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Moore A E, Taylor H F W |
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Acta Crystallographica B26 (1970) 386-393 |
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Crystal structure of ettringite |
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Locality: Scawt Hill, Northern Ireland |
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_database_code_amcsd 0009368 |
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11.26 11.26 21.48 90 90 120 P31c |
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atom x y z occ Biso |
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Al1 0 0 .000 1.2 |
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Al2 0 0 .250 1.2 |
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Ca1 .009 .816 .875 1.7 |
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Ca2 .994 .189 .125 1.8 |
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OH1 .994 .134 .948 2.2 |
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OH2 .996 .865 .057 1.0 |
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OH3 .004 .146 .805 1.6 |
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OH4 .004 .876 .198 1.0 |
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Wat5 .000 .348 .047 3.9 |
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Wat6 .010 .663 .958 1.8 |
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Wat7 .997 .345 .199 3.6 |
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Wat8 .996 .655 .788 3.1 |
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Wat9 .263 .405 .618 2.9 |
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Wat10 .744 .593 .374 4.8 |
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Wat11 .259 .406 .126 4.8 |
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Wat12 .768 .598 .870 1.7 |
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O13 1/3 2/3 .420 1.9 |
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O14 1/3 2/3 .814 7.8 |
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O15 1/3 2/3 .070 4.2 |
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O16 .195 .642 .518 4.7 |
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O17 .195 .620 .723 4.3 |
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O18 .192 .585 .982 2.1 |
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Wat19 .197 .637 .243 .56 5.4 |
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S1 1/3 2/3 .491 2.2 |
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S2 1/3 2/3 .750 1.6 |
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S3 1/3 2/3 .009 1.4 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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Ettringite |
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Hartman M R, Berliner R |
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Cement and Concrete Research 36 (2006) 364-370 |
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Investigation of the structure of ettringite by time-of-flight neutron powder |
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diffraction techniques |
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Locality: synthetic |
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_database_code_amcsd 0012178 |
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11.166881 11.166881 21.35366 90 90 120 P31c |
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atom x y z occ Uiso |
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Ca1 .01728 .81739 .87354 .0016 |
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Ca2 .99562 .18454 .12035 .0053 |
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Al1 0 0 0 .0087 |
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Al2 0 0 .2500 .0145 |
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S1 1/3 2/3 .48610 .0034 |
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S2 1/3 2/3 .75133 .0010 |
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S3 1/3 2/3 .00518 .0031 |
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O1 .98382 .12132 .94179 .00018 |
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H1 .98854 .20257 .96238 .9623 .0217 |
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O2 .98842 .86144 .04767 .00153 |
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H2 .01959 .80734 .03030 .9623 .0062 |
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O3 -.00939 .12449 .80253 .00081 |
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H3 -.00130 .20769 .78399 .9623 .0304 |
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O4 .00098 .86182 .18962 .00127 |
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H4 .00302 .79409 .21801 .9623 .0059 |
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O5 -.01163 .33879 .04562 .0144 |
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H5a .06576 .41250 .02238 .9623 .0183 |
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H5b -.08851 .35436 .03612 .9623 .0272 |
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O6 .00925 .66069 .95641 .0064 |
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H6a -.08154 .58617 .96669 .9623 .0128 |
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H6b .08387 .64300 .96162 .9623 .0219 |
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O7 .00390 .34609 .20013 .0088 |
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H7a .07465 .40037 .22763 .9623 .0300 |
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H7b -.07236 .35908 .21121 .9623 .0254 |
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O8 .99670 .65662 .78884 .0048 |
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H8a .91400 .5666 .78262 .9623 .0224 |
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H8b .06053 .62622 .78286 .9623 .0314 |
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O9 .27089 .40715 .62005 .0042 |
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H9a .28372 .47302 .65001 .9623 .0612 |
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H9b .29146 .46375 .57734 .9623 .0358 |
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O10 .75483 .60037 .37292 .0254 |
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H10a .70681 .53234 .33675 .9623 .0344 |
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H10b .70225 .535754 .40751 .9623 .0109 |
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O11 .25358 .41070 .13011 .0124 |
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H11a .31831 .37355 .12870 .9623 .0536 |
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H11b .28293 .49551 .10470 .9623 .0039 |
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O12 .75758 .58990 .86986 .0107 |
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H12a .70580 .64553 .87646 .9623 .0284 |
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H12b .68462 .49216 .85504 .9623 .0686 |
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O13 1/3 2/3 .42314 .0208 |
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O14 1/3 2/3 .81909 .0465 |
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O15 1/3 2/3 .06442 .0192 |
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O16 .19724 .62973 .51087 .0106 |
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O17 .19730 .63822 .71742 .0238 |
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O18 .18695 .56856 -.01993 .0069 |
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O19 .19655 .62933 .23225 .4986 .00016 |
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H19a .27865 .63321 .24555 .4774 .0311 |
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H19b .21255 .72514 .20972 .4774 .0277 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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Ettringite |
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Moore A, Taylor H F W |
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Nature 218 (1968) 1048-1049 |
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Crystal structure of ettringite |
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Locality: Scawt Hill, Northern Ireland |
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_database_code_amcsd 0014674 |
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11.23 11.23 10.72 90 90 120 P6_3/mcm |
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atom x y z occ Uiso |
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Ca .1913 0 .25 .0214 |
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Al 0 0 0 .0122 |
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S 1/3 2/3 0 .75 .0215 |
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O1 1/3 2/3 .1436 .375 .0420 |
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O2 .4035 .8070 .0527 .375 .0685 |
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OH .1353 0 .6088 .0268 |
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Wat1 1/3 2/3 0 .25 .0215 |
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Wat2 .3420 0 .0877 .0317 |
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Wat3 .2557 .4095 .25 .0528 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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Ettringite |
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Goetz-Neunhoeffer F, Neubauer J |
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Powder Diffraction 21 (2006) 4-11 |
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Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure |
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for quantitative X-ray diffraction analysis |
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Locality: synthetic |
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_database_code_amcsd 0017886 |
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11.229 11.229 21.478 90 90 120 P31c |
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atom x y z occ Biso |
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Cal .002 .813 .875 1.7 |
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Ca2 .993 .184 .122 1.8 |
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Al1 0 0 0 1.2 |
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Al2 0 0 .25 1.2 |
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S1 1/3 2/3 .492 2.2 |
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S2 1/3 2/3 .751 1.6 |
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S3 1/3 2/3 .009 1.4 |
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O13 1/3 2/3 .425 1.9 |
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O14 1/3 2/3 .819 7.8 |
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O15 1/3 2/3 .076 4.2 |
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O16 .1950 .6280 .519 4.7 |
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O17 .1950 .6200 .724 4.3 |
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O18 .1920 .5850 .982 2.1 |
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Oh1 .997 .122 .945 2.2 |
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H1 .985 .192 .966 2.6 |
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Oh2 .002 .869 .054 1 |
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H2 .019 .810 .026 1.2 |
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Oh3 .999 .128 .801 1.6 |
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H3 .990 .200 .778 1.9 |
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Oh4 .003 .871 .196 1 |
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H4 .006 .791 .213 1.2 |
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Ow5 .994 .342 .046 3.9 |
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H5a .060 .405 .017 4.7 |
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H5b .920 .362 .044 4.7 |
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Ow6 .018 .684 .957 1.8 |
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H6a .936 .599 .965 2.2 |
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H6b .091 .666 .965 2.2 |
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Ow7 .003 .340 .206 3.6 |
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H7a .078 .401 .232 4.3 |
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H7b .923 .334 .221 4.3 |
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Ow8 .990 .630 .795 3.1 |
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H8a .918 .536 .793 3.7 |
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H8b .073 .627 .792 3.7 |
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Ow9 .265 .406 .622 2.9 |
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H9a .293 .476 .654 3.5 |
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H9b .295 .456 .584 3.5 |
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Ow10 .789 .624 .362 4.8 |
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H10a .754 .556 .330 5.8 |
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H10b .764 .573 .400 5.8 |
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Ow11 .266 .408 .126 4.8 |
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H11a .337 .388 .116 5.8 |
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H11b .291 .492 .104 5.8 |
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Ow12 .752 .598 .865 1.7 |
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H12a .699 .639 .877 2 |
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H12b .687 .502 .860 2 |
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Ow19 .227 .685 .243 2/3 5.4 |
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H19a .325 .728 .239 2/3 6.5 |
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H19b .200 .727 .211 2/3 6.5 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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