Uranophane - beta Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060962 Viswanathan K, Harneit O American Mineralogist 71 (1986) 1489-1493 Refined crystal structure of beta-uranophane, Ca(UO2)2(SiO3OH)2.5H2O CELL PARAMETERS: 13.9520 15.4590 6.6280 90.000 91.370 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) U 0.01940 0.26000 0.26310 1.000 0.632 U 0.23130 0.73970 0.47070 1.000 0.553 Ca 0.18990 0.48480 0.28210 1.000 1.500 Si 0.01810 0.22240 0.72930 1.000 1.105 Si 0.26670 0.19440 0.06380 1.000 1.184 O 0.25800 0.35400 0.47900 1.000 1.974 O 0.98900 0.14600 0.23100 1.000 1.579 O 0.72700 0.87700 0.42900 1.000 1.500 O 0.05100 0.37300 0.30000 1.000 1.263 O 0.18200 0.22000 0.20800 1.000 1.263 O 0.88900 0.76500 0.40900 1.000 1.974 O 0.35800 0.20000 0.22300 1.000 0.869 O 0.56700 0.74700 0.42000 1.000 2.369 O 0.97700 0.71600 0.07500 1.000 1.421 O 0.72500 0.74400 0.13800 1.000 1.579 OH 0.98200 0.88000 0.21100 1.000 2.132 OH 0.74500 0.90700 0.00400 1.000 1.658 O 0.54400 0.94900 0.16700 1.000 2.132 O 0.36000 0.49100 0.32500 1.000 2.685 O 0.80400 0.59100 0.03200 1.000 3.395 O 0.87500 0.50200 0.37000 1.000 2.290 O 0.13100 0.00500 0.23100 1.000 4.185 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 14 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 114.4332966 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.54 1.77 10.3558 1 1 0 11.45 100.00 7.7295 0 2 0 13.10 1.76 6.7608 1 2 0 13.36 15.45 6.6261 0 0 1 14.54 13.94 6.0902 0 1 1 17.63 15.15 5.0307 0 2 1 18.25 9.49 4.8620 -2 0 1 18.69 1.23 4.7473 2 0 1 19.14 7.27 4.6381 -2 1 1 19.56 16.66 4.5381 2 1 1 21.59 7.30 4.1155 -2 2 1 21.85 4.28 4.0677 0 3 1 21.97 3.41 4.0453 2 2 1 23.01 25.08 3.8647 0 4 0 23.89 1.81 3.7244 1 4 0 25.18 4.82 3.5364 -2 3 1 25.51 8.73 3.4915 2 3 1 25.55 16.70 3.4870 4 0 0 26.20 7.09 3.4015 4 1 0 26.70 7.51 3.3384 0 4 1 27.55 1.34 3.2379 1 4 1 28.07 24.11 3.1785 4 2 0 29.22 1.66 3.0558 4 0 1 29.23 4.69 3.0552 -4 1 1 29.53 5.43 3.0254 -2 4 1 29.57 12.49 3.0207 -2 0 2 30.14 11.00 2.9652 2 0 2 30.70 4.96 2.9121 2 1 2 30.97 4.41 2.8879 4 3 0 31.48 6.34 2.8418 4 2 1 31.81 19.03 2.8135 -2 2 2 31.94 1.19 2.8018 0 5 1 32.34 11.87 2.7685 2 2 2 33.61 2.61 2.6668 -4 3 1 34.37 1.27 2.6090 -2 5 1 34.62 3.01 2.5908 2 5 1 34.65 5.52 2.5890 4 4 0 34.82 5.01 2.5765 0 6 0 34.91 2.13 2.5701 2 3 2 37.45 1.70 2.4013 0 6 1 37.52 1.66 2.3970 4 4 1 37.80 4.11 2.3800 -2 4 2 38.26 4.93 2.3525 2 4 2 39.59 1.64 2.2766 -2 6 1 40.83 3.25 2.2102 -6 0 1 41.12 1.54 2.1950 -4 5 1 41.29 5.62 2.1865 0 1 3 41.90 4.57 2.1561 6 1 1 42.23 1.18 2.1401 2 5 2 42.54 3.41 2.1250 -6 2 1 42.57 1.23 2.1237 0 2 3 43.06 1.06 2.1006 -2 1 3 43.26 1.38 2.0913 2 0 3 43.68 5.50 2.0722 4 6 0 44.30 3.09 2.0447 -2 2 3 44.64 3.26 2.0301 0 3 3 44.90 2.40 2.0187 2 2 3 45.09 1.24 2.0107 -2 7 1 45.21 3.12 2.0057 6 3 1 45.29 2.93 2.0024 2 7 1 46.08 2.08 1.9698 4 6 1 46.32 5.32 1.9603 -2 6 2 46.70 3.80 1.9449 2 6 2 47.02 3.23 1.9324 0 8 0 47.22 4.47 1.9247 -6 0 2 47.38 3.13 1.9186 -6 4 1 47.61 1.36 1.9100 -6 1 2 48.37 1.16 1.8819 6 0 2 48.75 4.63 1.8681 6 1 2 48.76 3.83 1.8677 -6 2 2 48.81 1.10 1.8657 4 7 0 49.11 1.92 1.8551 0 8 1 49.56 2.00 1.8393 2 4 3 49.62 1.56 1.8373 1 8 1 49.74 2.06 1.8330 4 1 3 49.75 1.55 1.8326 -4 2 3 49.87 1.76 1.8285 6 2 2 50.66 1.16 1.8019 -4 7 1 50.80 2.54 1.7972 0 5 3 50.85 1.57 1.7957 -2 8 1 51.32 2.14 1.7802 6 5 1 51.71 2.93 1.7677 6 3 2 52.67 1.68 1.7379 4 3 3 52.84 3.39 1.7325 8 1 0 53.03 1.16 1.7270 -3 8 1 53.16 3.19 1.7229 -6 4 2 53.91 1.56 1.7008 8 2 0 54.21 1.03 1.6920 6 4 2 54.27 1.95 1.6902 4 8 0 54.42 1.06 1.6860 -8 1 1 54.72 1.47 1.6775 -6 6 1 55.47 1.59 1.6565 0 0 4 55.65 2.40 1.6515 8 3 0 56.54 2.05 1.6278 -2 8 2 56.84 1.97 1.6197 0 2 4 56.87 1.80 1.6189 2 8 2 57.02 1.00 1.6152 2 9 1 57.31 1.89 1.6075 6 5 2 58.21 1.37 1.5850 4 5 3 59.16 1.35 1.5617 0 7 3 59.63 1.24 1.5505 6 7 1 59.99 1.29 1.5420 -6 6 2 60.84 1.40 1.5226 0 4 4 61.01 1.39 1.5187 8 5 0 61.39 1.34 1.5103 -4 0 4 62.04 1.09 1.4959 1 10 1 62.68 2.26 1.4823 -4 2 4 62.98 1.55 1.4758 4 1 4 64.00 1.24 1.4548 -6 8 1 65.12 1.02 1.4324 6 7 2 65.51 1.18 1.4248 4 3 4 65.95 1.06 1.4164 4 7 3 66.12 1.02 1.4132 4 10 0 66.46 1.18 1.4067 -4 4 4 68.14 1.06 1.3762 -2 10 2 68.58 1.08 1.3684 8 7 0 68.85 1.37 1.3637 -6 8 2 72.55 1.20 1.3030 -4 6 4 74.72 1.33 1.2704 10 1 2 77.08 1.12 1.2374 10 3 2 79.89 1.01 1.2008 -8 2 4 83.38 1.42 1.1591 12 1 0 85.67 1.03 1.1338 12 3 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.