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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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