Ettringite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070208 Goetz-Neunhoeffer F, Neubauer J Powder Diffraction 21 (2006) 4-11 Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure for quantitative X-ray diffraction analysis Locality: synthetic _database_code_amcsd 0017886 CELL PARAMETERS: 11.2450 11.2450 21.4680 90.000 90.000 120.000 SPACE GROUP: P31c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00200 0.81300 0.87500 1.000 1.700 Ca 0.99300 0.18400 0.12200 1.000 1.800 Al 0.00000 0.00000 0.00000 1.000 1.200 Al 0.00000 0.00000 0.25000 1.000 1.200 S 0.33333 0.66667 0.49200 1.000 2.200 S 0.33333 0.66667 0.75100 1.000 1.600 S 0.33333 0.66667 0.00900 1.000 1.400 O 0.33333 0.66667 0.42500 1.000 1.900 O 0.33333 0.66667 0.81900 1.000 7.800 O 0.33333 0.66667 0.07600 1.000 4.200 O 0.19500 0.62800 0.51900 1.000 4.700 O 0.19500 0.62000 0.72400 1.000 4.300 O 0.19200 0.58500 0.98200 1.000 2.100 Oh 0.99700 0.12200 0.94500 1.000 2.200 H 0.98500 0.19200 0.96600 1.000 2.600 Oh 0.00200 0.86900 0.05400 1.000 1.000 H 0.01900 0.81000 0.02600 1.000 1.200 Oh 0.99900 0.12800 0.80100 1.000 1.600 H 0.99000 0.20000 0.77800 1.000 1.900 Oh 0.00300 0.87100 0.19600 1.000 1.000 H 0.00600 0.79100 0.21300 1.000 1.200 Ow 0.99400 0.34200 0.04600 1.000 3.900 H 0.06000 0.40500 0.01700 1.000 4.700 H 0.92000 0.36200 0.04400 1.000 4.700 Ow 0.01800 0.68400 0.95700 1.000 1.800 H 0.93600 0.59900 0.96500 1.000 2.200 H 0.09100 0.66600 0.96500 1.000 2.200 Ow 0.00300 0.34000 0.20600 1.000 3.600 H 0.07800 0.40100 0.23200 1.000 4.300 H 0.92300 0.33400 0.22100 1.000 4.300 Ow 0.99000 0.63000 0.79500 1.000 3.100 H 0.91800 0.53600 0.79300 1.000 3.700 H 0.07300 0.62700 0.79200 1.000 3.700 Ow 0.26500 0.40600 0.62200 1.000 2.900 H 0.29300 0.47600 0.65400 1.000 3.500 H 0.29500 0.45600 0.58400 1.000 3.500 Ow 0.78900 0.62400 0.36200 1.000 4.800 H 0.75400 0.55600 0.33000 1.000 5.800 H 0.76400 0.57300 0.40000 1.000 5.800 Ow 0.26600 0.40800 0.12600 1.000 4.800 H 0.33700 0.38800 0.11600 1.000 5.800 H 0.29100 0.49200 0.10400 1.000 5.800 Ow 0.75200 0.59800 0.86500 1.000 1.700 H 0.69900 0.63900 0.87700 1.000 2.000 H 0.68700 0.50200 0.86000 1.000 2.000 Ow 0.22700 0.68500 0.24300 0.667 5.400 H 0.32500 0.72800 0.23900 0.667 6.500 H 0.20000 0.72700 0.21100 0.667 6.500 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 9.090809527 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.23 / 8.25 2.45 / 1.22 10.7340 0 0 2 9.07 / 9.10 100.00 / 50.00 9.7385 1 0 0 9.97 / 9.99 7.80 / 3.90 8.8686 1 0 1 12.26 / 12.29 1.38 / 0.69 7.2125 1 0 2 15.35 / 15.39 3.78 / 1.89 5.7665 1 0 3 15.75 / 15.79 46.35 / 23.17 5.6225 1 1 0 17.79 / 17.84 11.75 / 5.87 4.9806 2 -1 2 18.20 / 18.25 2.36 / 1.18 4.8692 2 0 0 18.86 / 18.91 24.79 / 12.39 4.7004 1 0 4 22.06 / 22.12 5.06 / 2.53 4.0257 2 0 3 22.89 / 22.95 16.87 / 8.44 3.8822 1 1 4 22.89 / 22.95 20.90 / 10.45 3.8822 2 -1 4 24.16 / 24.22 2.19 / 1.09 3.6808 2 1 0 24.67 / 24.73 8.39 / 4.20 3.6062 2 0 4 25.56 / 25.63 13.53 / 6.76 3.4818 2 1 2 25.56 / 25.63 4.24 / 2.12 3.4818 3 -1 2 27.22 / 27.29 2.92 / 1.46 3.2732 2 1 3 27.45 / 27.52 10.34 / 5.17 3.2462 3 0 0 29.57 / 29.64 2.32 / 1.16 3.0186 1 1 6 29.57 / 29.64 2.59 / 1.30 3.0186 2 -1 6 31.80 / 31.89 1.96 / 0.98 2.8112 2 2 0 32.00 / 32.08 1.11 / 0.56 2.7945 2 1 5 32.20 / 32.28 24.07 / 12.03 2.7776 3 0 4 33.14 / 33.22 2.83 / 1.41 2.7010 3 1 0 33.36 / 33.45 4.99 / 2.49 2.6835 0 0 8 34.20 / 34.29 4.44 / 2.22 2.6193 3 1 2 34.20 / 34.29 7.08 / 3.54 2.6193 4 -1 2 34.94 / 35.03 15.92 / 7.96 2.5656 2 1 6 34.94 / 35.03 14.20 / 7.10 2.5656 3 -1 6 35.50 / 35.59 1.37 / 0.68 2.5270 3 1 3 36.04 / 36.13 1.43 / 0.72 2.4903 4 -2 4 37.24 / 37.33 3.38 / 1.69 2.4127 3 1 4 37.24 / 37.33 1.95 / 0.98 2.4127 4 -1 4 38.26 / 38.36 2.90 / 1.45 2.3502 2 0 8 40.34 / 40.44 4.58 / 2.29 2.2342 3 2 0 40.79 / 40.89 11.59 / 5.79 2.2105 4 -2 6 40.79 / 40.89 14.87 / 7.43 2.2105 2 2 6 41.24 / 41.35 2.36 / 1.18 2.1873 5 -2 2 41.87 / 41.98 6.29 / 3.14 2.1557 4 -1 6 41.87 / 41.98 8.22 / 4.11 2.1557 3 1 6 42.35 / 42.46 1.35 / 0.67 2.1326 3 2 3 42.50 / 42.61 1.98 / 0.99 2.1251 4 1 0 43.37 / 43.48 1.32 / 0.66 2.0846 5 -1 2 43.86 / 43.97 1.54 / 0.77 2.0626 5 -2 4 43.86 / 43.97 1.45 / 0.72 2.0626 3 2 4 46.59 / 46.71 5.88 / 2.94 1.9477 5 0 0 49.09 / 49.22 3.50 / 1.75 1.8544 2 1 10 49.09 / 49.22 1.19 / 0.60 1.8544 3 -1 10 49.32 / 49.45 1.08 / 0.54 1.8462 6 -3 2 49.32 / 49.45 2.49 / 1.25 1.8462 3 3 2 49.76 / 49.89 1.69 / 0.85 1.8309 5 0 4 50.26 / 50.39 1.20 / 0.60 1.8139 6 -2 2 50.26 / 50.39 1.11 / 0.56 1.8139 4 2 2 51.01 / 51.14 2.00 / 1.00 1.7890 0 0 12 51.61 / 51.75 1.56 / 0.78 1.7694 6 -3 4 51.61 / 51.75 1.63 / 0.81 1.7694 3 3 4 51.92 / 52.06 2.62 / 1.31 1.7596 1 0 12 52.26 / 52.40 1.19 / 0.60 1.7491 5 1 0 53.00 / 53.14 1.03 / 0.52 1.7263 6 -1 2 53.72 / 53.87 1.48 / 0.74 1.7048 2 -1 12 54.56 / 54.71 1.95 / 0.98 1.6806 3 1 10 54.56 / 54.71 1.69 / 0.84 1.6806 4 -1 10 55.08 / 55.23 3.18 / 1.59 1.6660 4 1 8 55.08 / 55.23 4.20 / 2.10 1.6660 5 -1 8 55.19 / 55.34 1.52 / 0.76 1.6630 5 1 4 56.66 / 56.82 4.93 / 2.47 1.6231 6 0 0 57.52 / 57.67 1.19 / 0.60 1.6010 4 3 0 58.21 / 58.37 1.31 / 0.66 1.5835 7 -3 2 58.51 / 58.67 3.48 / 1.74 1.5763 5 0 8 61.37 / 61.54 1.93 / 0.97 1.5093 4 -2 12 61.37 / 61.54 1.43 / 0.71 1.5093 2 2 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.