Uranophane - beta Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120075 Viswanathan K, Harneit O American Mineralogist 71 (1986) 1489-1493 Refined crystal structure of beta-uranophane, Ca(UO2)2(SiO3OH)2.5H2O Locality: Roessing, South-West Africa _database_code_amcsd 0001061 CELL PARAMETERS: 13.9710 15.4610 6.6375 90.000 91.434 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.18990 0.48480 0.28210 1.000 1.500 U 0.01940 0.26000 0.26310 1.000 0.632 U 0.23130 0.73970 0.47070 1.000 0.553 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 14 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 113.8043159 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.53 1.77 10.3641 1 1 0 11.45 100.00 7.7305 0 2 0 13.09 1.76 6.7636 1 2 0 13.34 15.49 6.6354 0 0 1 14.53 13.97 6.0976 0 1 1 17.61 15.18 5.0350 0 2 1 18.21 9.53 4.8715 -2 0 1 18.68 1.23 4.7512 2 0 1 19.10 7.30 4.6463 -2 1 1 19.55 16.69 4.5416 2 1 1 21.56 7.33 4.1214 -2 2 1 21.84 4.28 4.0702 0 3 1 21.96 3.42 4.0478 2 2 1 23.01 25.09 3.8653 0 4 0 23.89 1.82 3.7252 1 4 0 25.16 4.83 3.5402 -2 3 1 25.50 8.74 3.4932 2 3 1 25.51 16.75 3.4917 4 0 0 26.16 7.11 3.4059 4 1 0 26.69 7.52 3.3399 0 4 1 27.54 1.34 3.2391 1 4 1 28.04 24.18 3.1821 4 2 0 29.18 4.71 3.0605 -4 1 1 29.20 1.66 3.0586 4 0 1 29.50 5.44 3.0279 -2 4 1 29.52 12.55 3.0262 -2 0 2 30.11 11.03 2.9681 2 0 2 30.67 4.97 2.9148 2 1 2 30.93 4.42 2.8907 4 3 0 31.46 6.35 2.8441 4 2 1 31.75 19.11 2.8180 -2 2 2 31.93 1.19 2.8028 0 5 1 32.31 11.89 2.7708 2 2 2 33.56 2.62 2.6705 -4 3 1 34.35 1.28 2.6107 -2 5 1 34.61 3.01 2.5917 2 5 1 34.62 5.53 2.5910 4 4 0 34.82 5.01 2.5768 0 6 0 34.88 2.14 2.5720 2 3 2 37.44 1.70 2.4021 0 6 1 37.50 1.66 2.3985 4 4 1 37.75 4.13 2.3828 -2 4 2 38.23 4.94 2.3541 2 4 2 39.56 1.64 2.2778 -2 6 1 40.76 3.26 2.2139 -6 0 1 41.08 1.54 2.1971 -4 5 1 41.23 5.65 2.1895 0 1 3 41.86 4.58 2.1582 6 1 1 42.20 1.18 2.1413 2 5 2 42.47 3.43 2.1283 -6 2 1 42.51 1.23 2.1265 0 2 3 42.98 1.07 2.1042 -2 1 3 43.21 1.39 2.0935 2 0 3 43.66 5.51 2.0734 4 6 0 44.22 3.10 2.0480 -2 2 3 44.58 3.27 2.0325 0 3 3 44.85 2.40 2.0208 2 2 3 45.07 1.24 2.0116 -2 7 1 45.17 3.13 2.0074 6 3 1 45.28 2.93 2.0029 2 7 1 46.06 2.08 1.9707 4 6 1 46.27 5.33 1.9619 -2 6 2 46.68 3.81 1.9458 2 6 2 47.02 3.23 1.9326 0 8 0 47.13 4.50 1.9284 -6 0 2 47.32 3.14 1.9211 -6 4 1 47.52 1.37 1.9135 -6 1 2 48.32 1.16 1.8835 6 0 2 48.53 1.00 1.8760 -4 1 3 48.66 3.85 1.8710 -6 2 2 48.70 4.64 1.8697 6 1 2 48.79 1.10 1.8666 4 7 0 49.10 1.92 1.8555 0 8 1 49.52 2.00 1.8409 2 4 3 49.61 1.56 1.8377 1 8 1 49.66 1.56 1.8359 -4 2 3 49.69 2.06 1.8346 4 1 3 49.83 1.77 1.8300 6 2 2 50.62 1.16 1.8032 -4 7 1 50.75 2.55 1.7990 0 5 3 50.83 1.57 1.7964 -2 8 1 51.28 2.15 1.7815 6 5 1 51.67 2.93 1.7691 6 3 2 52.62 1.68 1.7393 4 3 3 52.77 3.40 1.7348 8 1 0 53.00 1.16 1.7278 -3 8 1 53.07 3.21 1.7255 -6 4 2 53.83 1.57 1.7029 8 2 0 54.17 1.03 1.6932 6 4 2 54.25 1.95 1.6909 4 8 0 54.33 1.06 1.6887 -8 1 1 54.66 1.48 1.6792 -6 6 1 55.39 1.59 1.6589 0 0 4 55.58 2.41 1.6535 8 3 0 56.50 2.05 1.6288 -2 8 2 56.76 1.98 1.6219 0 2 4 56.85 1.80 1.6196 2 8 2 57.00 1.00 1.6155 2 9 1 57.27 1.89 1.6086 6 5 2 58.16 1.37 1.5861 4 5 3 59.11 1.35 1.5629 0 7 3 59.59 1.24 1.5514 6 7 1 59.91 1.29 1.5439 -6 6 2 60.76 1.41 1.5244 0 4 4 60.94 1.39 1.5203 8 5 0 61.26 1.35 1.5131 -4 0 4 62.03 1.09 1.4962 1 10 1 62.55 2.27 1.4849 -4 2 4 62.91 1.56 1.4772 4 1 4 63.94 1.24 1.4559 -6 8 1 65.08 1.02 1.4332 6 7 2 65.45 1.19 1.4261 4 3 4 65.91 1.06 1.4172 4 7 3 66.09 1.02 1.4137 4 10 0 66.34 1.19 1.4090 -4 4 4 68.10 1.06 1.3768 -2 10 2 68.51 1.08 1.3696 8 7 0 68.77 1.38 1.3651 -6 8 2 72.43 1.21 1.3048 -4 6 4 74.64 1.34 1.2716 10 1 2 76.99 1.12 1.2385 10 3 2 79.70 1.02 1.2030 -8 2 4 83.25 1.43 1.1606 12 1 0 85.54 1.04 1.1353 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.