01-072-0646 Ca6 ( Al ( O H )6 )2 ( S O4 )3 ( H2 O )25.7 Al2 Ca6 H63.4 O49.7 S3 A4B6C12X99 Calcium Aluminum Hydroxide Sulfate Hydrate Ettringite Hexagonal 1.76 1.67 Ambient Primary 11.26 21.48 2.00 2358.53 1179.27 1.908 2358.53 2358.53 11.260 11.260 21.480 90.00 90.00 120.00 1.908 1.000 1.908 11.260 11.260 21.480 90.00 90.00 120.00 2.00 F(30) = 350.1(0.0027, 32) P31c (159) 1249.69 Blank (B) 1.75 1.5406 CuKá1 Calculated Calculated 159 Space Group P31c (159) 0.088 hP248.20 hP121.4 11/20/2008 01/19/2011 Al4.32 Ca19.24 H5.11 O63.63 S7.70 Al1.61 Ca4.83 H51.09 O40.05 S2.42 Inorganic, ICSD Pattern, Primary Pattern, Mineral Related (Mineral , Natural) 00-041-1451 (Primary), 04-013-3691 (Related Phase) Primary Reference Calculated from ICSD using POWD-12++. Primary Reference Moore, A.E., Taylor, H.F.W. Powder Diffr. 1, 64 (1986). Structure "Crystal structure of ettringite". Moore, A.E., Taylor, H.F.W. Acta Crystallogr., Sec. B: Struct. Crystallogr. Cryst. Chem. 26, 386 (1970). ANX: A4B6C12X99. Analysis: H63.4 Al2 Ca6 O49.7 S3. Formula from original source: Ca6 (Al (O H)6)2 (S O4)3 (H2 O)25.7. ICSD Collection Code: 16045. Calculated Pattern Original Remarks: Cell from 3rd ref. (McMurdie et al., National Bureau of Standards): 11.2250(11), 21.467(4). Cell of carbonate-ettringite (2nd ref., McMurdie et al., National Bureau of Standards): 10.8344(13), 21.250(3), PDF 36-1465. Minor Warning: No e.s.d reported/abstracted on the cell dimension. 7%<R factor<12% (for single crystal). Significant Warning: Density calculated using chemical formula and reported structure differ by 5.0597%. Wyckoff Sequence: c18 b6 a2(P31C). Unit Cell Data Source: Single Crystal. Centrosymmetric 1.54056 PDF Card - 00-055-0740_Z-cement_Ettringite_20%.jpg 8.2256 10.740000 58 0 0 2 9.0612 9.751450 999 1 0 0 9.9533 8.879290 125 1 0 1 12.2495 7.219560 32 1 0 2 15.3399 5.771340 63 1 0 3 15.7274 5.630000 463 1 1 0 16.4941 5.370000 2 0 0 4 17.7728 4.986410 149 -1 -1 2 18.1797 4.875720 27 2 0 0 18.6462 4.754770 21 2 0 1 18.8496 4.703910 264 1 0 4 19.9828 4.439640 8 2 0 2 22.0380 4.030050 50 2 0 3 22.5981 3.931400 14 1 0 5 22.8667 3.885830 375 -1 -1 4 24.1265 3.685700 36 2 1 0 24.4845 3.632610 17 -2 -1 1 24.6418 3.609780 83 2 0 4 24.8501 3.580000 5 0 0 6 25.5303 3.486130 175 -2 -1 2 26.5004 3.360680 3 1 0 6 27.1898 3.277010 44 -2 -1 3 27.4161 3.250480 92 3 0 0 27.7344 3.213890 7m 2 0 5 27.7344 3.213890 m 3 0 1 28.6698 3.111120 6 3 0 2 29.5445 3.020970 33 -1 -1 6 30.1699 2.959760 1 3 0 3 30.5150 2.927070 2 1 0 7 30.9637 2.885670 1 2 0 6 31.7613 2.815000 16 2 2 0 31.9677 2.797290 13 -2 -1 5 32.1631 2.780740 225 3 0 4 32.8640 2.723020 9 -2 -2 2 33.0947 2.704560 25 3 1 0 33.3428 2.685000 51m 0 0 8 33.3428 2.685000 m -3 -1 1 34.1590 2.622690 98 -3 -1 2 34.9096 2.568000 269 -2 -1 6 35.4500 2.530080 23 -3 -1 3 35.9921 2.493210 27 -2 -2 4 36.8382 2.437860 7 4 0 0 37.0644 2.423500 22 -1 -1 8 37.1915 2.415510 53 -3 -1 4 37.8105 2.377380 2 4 0 2 38.1291 2.358240 9 -2 -1 7 38.2349 2.351960 22 2 0 8 38.8131 2.318240 5 1 0 9 38.9965 2.307760 6 4 0 3 39.3333 2.288770 2 -3 -1 5 40.2799 2.237140 45 3 2 0 40.7418 2.212840 244 -2 -2 6 41.1833 2.190130 30 -3 -2 2 41.8254 2.157980 131 -3 -1 6 42.1186 2.143630 5 2 0 9 42.2902 2.135330 20 -3 -2 3 42.4442 2.127940 24 4 1 0 42.6054 2.120260 6m 4 0 5 42.6054 2.120260 m 4 1 1 43.0861 2.097710 2 1 0 10 43.3105 2.087360 17 -4 -1 2 43.8014 2.065100 29 -3 -2 4 44.3742 2.039760 2 -4 -1 3 44.6229 2.028970 3 -3 -1 7 45.1405 2.006900 10 -1 -1 10 45.6855 1.984220 6 -3 -2 5 45.8304 1.978280 17 -4 -1 4 46.1406 1.965700 1 2 0 10 46.5265 1.950290 63 5 0 0 46.7137 1.942910 14 -2 -2 8 47.2063 1.923780 2 3 0 9 47.3334 1.918910 1 5 0 2 47.4436 1.914710 2 1 0 11 47.5995 1.908800 11m 4 0 7 47.5995 1.908800 m -3 -1 8 47.9095 1.897170 6 -3 -2 6 48.3276 1.881730 3 5 0 3 48.4663 1.876670 8 3 3 0 49.0461 1.855830 51 -2 -1 10 49.2490 1.848660 34 -3 -3 2 49.6941 1.833140 18m -4 -2 1 49.6941 1.833140 m 5 0 4 50.1862 1.816310 20 -4 -2 2 50.4414 1.807720 7 -3 -2 7 50.5260 1.804890 11 4 0 8 50.9763 1.790000 19m 0 0 12 50.9763 1.790000 m -3 -1 9 51.1391 1.784680 4 -4 -2 3 51.5443 1.771600 29 -3 -3 4 51.8909 1.760580 20 1 0 12 52.1830 1.751410 11 5 1 0 52.9253 1.728580 10 -5 -1 2 53.2524 1.718730 1 -3 -2 8 53.6863 1.705860 24 -1 -1 12 53.8435 1.701250 7 -5 -1 3 54.1065 1.693600 1 -4 -2 5 54.5090 1.682040 38 -3 -1 10 55.0172 1.667700 74 -4 -1 8 55.8061 1.645980 1 5 0 7 56.0829 1.638510 2 -4 -2 6 56.5818 1.625240 47 6 0 0 57.1606 1.610150 3 -2 -1 12 57.2850 1.606950 2 6 0 2 57.4342 1.603130 11 4 3 0 58.1310 1.585560 15m -4 -3 2 58.1310 1.585560 m 6 0 3 58.4384 1.577950 33m -4 -2 7 58.4384 1.577950 m 5 0 8 58.8468 1.567970 7 3 0 12 58.9947 1.564390 5 -4 -3 3 59.1156 1.561480 4 5 2 0 59.3631 1.555560 2m -5 -2 1 59.3631 1.555560 m 6 0 4 59.6220 1.549420 2 -3 -2 10 59.7997 1.545240 7 5 2 2 60.1905 1.536140 3 -4 -3 4 60.7167 1.524080 2m -5 -2 3 60.7167 1.524080 m 4 0 11 60.9235 1.519400 9 -4 -2 8 61.3215 1.510490 29 -2 -2 12 61.8255 1.499380 12 -5 -2 4 62.1338 1.492680 7 -3 -1 12 62.3939 1.487080 2 6 1 0 62.5600 1.483530 1 -6 -1 1 62.7120 1.480300 3 -1 -1 14 63.1478 1.471130 4 -3 -2 11 63.3500 1.466920 8 -5 -1 8 63.5332 1.463130 10 -4 -3 6 63.7523 1.458630 1 -4 -2 9 63.8805 1.456010 2 -6 -1 3 64.5343 1.442830 1m 5 0 10 64.5343 1.442830 m 4 0 12 64.7396 1.438750 1 -4 -1 11 64.8671 1.436230 1 6 0 7 65.1201 1.431260 5 -5 -2 6 65.6544 1.420900 1 -4 -3 7