Uranophane - alpha Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070584 Ginderow D Acta Crystallographica C44 (1988) 421-424 Structure de l'uranophane alpha, Ca(UO2)2(SiO3OH)2*5H2O CELL PARAMETERS: 15.9100 7.0150 6.6680 90.000 97.430 90.000 SPACE GROUP: P2_1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.76820 0.68370 0.27670 1.000 1.300 U 0.00568 0.78217 0.13400 1.000 0.580 U -0.50568 -0.78220 -0.13400 1.000 0.580 Si 0.03290 0.27960 0.34050 1.000 0.800 Si -0.53290 -0.27960 -0.34050 1.000 0.800 O 0.11930 0.80040 0.13930 1.000 1.500 O -0.61930 -0.80040 -0.13930 1.000 1.500 O -0.10760 0.76120 0.12400 1.000 1.400 O -0.39240 -0.76120 -0.12400 1.000 1.400 O 0.01980 0.45920 0.18730 1.000 1.100 O -0.51980 -0.45920 -0.18730 1.000 1.100 O 0.00480 0.10640 0.18370 1.000 1.200 O -0.50480 -0.10640 -0.18370 1.000 1.200 O -0.02130 0.28650 0.52710 1.000 1.200 O -0.47870 -0.28650 -0.52710 1.000 1.200 O 0.13380 0.26910 0.42740 1.000 1.800 O -0.63380 -0.26910 -0.42740 1.000 1.800 Ow 0.81900 0.37230 0.36340 1.000 3.100 Ow 0.74380 0.01450 0.20520 1.000 3.400 Ow 0.68690 0.63290 0.54930 1.000 3.400 Ow 0.74310 0.51800 0.95170 1.000 2.200 Ow 0.76150 0.02990 0.76530 1.000 11.300 H 0.17300 0.34400 0.39100 1.000 4.000 H 0.65600 0.34300 0.43700 1.000 4.000 H 0.87500 0.31600 0.38300 1.000 4.000 H 0.77000 0.31600 0.30300 1.000 4.000 H 0.26600 0.47700 0.96900 1.000 4.000 H 0.68000 0.08600 0.24200 1.000 4.000 H 0.36700 0.18400 0.44500 1.000 4.000 H 0.29300 0.09300 0.31200 1.000 4.000 H 0.79700 0.46800 0.89100 1.000 4.000 H 0.69400 0.43000 0.94300 1.000 4.000 H 0.81600 0.10900 0.82000 1.000 4.000 H 0.71100 0.11700 0.69500 1.000 4.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 111.2905663 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.22 100.00 7.8882 2 0 0 13.39 19.48 6.6120 0 0 1 13.82 1.02 6.4099 1 1 0 16.34 20.38 5.4244 -2 0 1 18.44 27.89 4.8116 0 1 1 18.59 6.62 4.7726 2 0 1 20.70 8.72 4.2911 -2 1 1 22.53 13.68 3.9459 2 1 1 22.54 28.63 3.9441 4 0 0 24.74 11.73 3.5981 -4 0 1 25.39 19.64 3.5075 0 2 0 26.02 6.80 3.4239 1 2 0 27.80 1.26 3.2096 4 0 1 27.84 24.53 3.2049 2 2 0 27.87 5.59 3.2016 -4 1 1 28.81 3.10 3.0985 0 2 1 29.03 1.23 3.0759 -1 2 1 29.88 27.69 2.9905 0 1 2 30.35 6.67 2.9454 -2 2 1 30.63 8.62 2.9186 4 1 1 30.64 1.77 2.9180 3 2 0 30.71 16.89 2.9115 -2 1 2 31.08 1.68 2.8773 1 1 2 31.66 3.33 2.8263 2 2 1 32.64 1.19 2.7433 -3 2 1 33.26 14.29 2.6938 2 1 2 34.10 7.08 2.6294 6 0 0 34.21 6.99 2.6210 4 2 0 35.06 2.95 2.5596 -6 0 1 35.49 6.07 2.5297 -4 1 2 35.75 3.65 2.5116 -4 2 1 37.40 1.82 2.4045 -6 1 1 38.37 1.25 2.3458 5 2 0 39.91 5.19 2.2592 4 1 2 40.62 2.71 2.2211 6 1 1 40.94 4.15 2.2045 0 3 1 40.95 3.43 2.2040 0 0 3 41.07 2.79 2.1976 -2 0 3 41.10 1.75 2.1963 -1 3 1 41.61 1.41 2.1705 1 3 1 42.08 1.87 2.1473 -2 3 1 42.99 5.63 2.1039 6 2 0 43.02 1.74 2.1027 0 1 3 43.07 3.88 2.1003 -6 1 2 43.08 3.48 2.0998 2 3 1 43.14 4.48 2.0971 -2 1 3 43.78 2.52 2.0676 -6 2 1 44.07 3.14 2.0550 2 0 3 44.42 1.35 2.0396 -4 0 3 45.28 2.00 2.0026 3 3 1 46.02 1.89 1.9721 2 1 3 46.02 4.52 1.9721 8 0 0 46.31 1.78 1.9607 -4 3 1 46.31 3.84 1.9605 -8 0 1 46.36 2.77 1.9585 -4 1 3 47.55 3.69 1.9124 -1 3 2 47.63 5.62 1.9091 0 3 2 48.15 2.20 1.8899 4 3 1 48.20 1.50 1.8882 -8 1 1 48.20 4.86 1.8880 -2 3 2 48.46 1.73 1.8786 1 3 2 48.71 5.80 1.8692 6 1 2 48.80 2.15 1.8662 0 2 3 48.91 1.45 1.8623 -2 2 3 49.94 1.46 1.8261 4 0 3 49.99 3.87 1.8246 2 3 2 50.47 1.23 1.8081 -6 0 3 51.54 2.34 1.7731 2 2 3 51.61 2.30 1.7710 -4 3 2 51.72 3.78 1.7673 8 1 1 52.15 1.53 1.7537 0 4 0 52.18 1.65 1.7530 3 3 2 52.25 2.90 1.7509 -6 1 3 52.50 2.87 1.7430 1 4 0 52.51 3.32 1.7427 -8 1 2 53.29 3.23 1.7190 8 2 0 53.53 2.07 1.7120 2 4 0 53.55 2.57 1.7113 -8 2 1 54.27 1.58 1.6902 -5 3 2 54.98 2.16 1.6701 4 3 2 55.21 1.83 1.6637 3 4 0 55.29 2.19 1.6616 -2 0 4 55.54 1.69 1.6546 6 3 1 55.60 1.70 1.6530 0 0 4 56.84 1.04 1.6197 4 2 3 57.50 1.60 1.6028 -6 3 2 57.51 1.30 1.6025 4 4 0 57.97 1.30 1.5909 6 0 3 58.35 1.63 1.5814 -10 0 1 58.50 1.16 1.5776 10 0 0 58.51 1.34 1.5774 2 0 4 59.05 2.40 1.5644 8 1 2 60.25 1.89 1.5361 -8 1 3 60.39 1.05 1.5329 5 4 0 61.78 2.15 1.5016 -2 2 4 62.07 2.23 1.4953 0 2 4 62.19 1.71 1.4927 6 3 2 62.37 1.07 1.4889 -6 0 4 63.35 1.33 1.4680 -10 1 2 63.79 2.08 1.4590 10 1 1 63.95 1.09 1.4557 -4 2 4 64.30 1.38 1.4488 6 2 3 64.65 1.65 1.4417 -10 2 1 64.77 1.59 1.4393 8 3 1 64.80 1.36 1.4388 10 2 0 64.81 1.58 1.4386 2 2 4 65.23 1.03 1.4304 -6 3 3 65.46 1.60 1.4259 -8 3 2 67.70 1.12 1.3841 7 4 0 67.73 1.02 1.3834 8 0 3 69.83 1.10 1.3469 4 2 4 70.00 1.71 1.3440 -10 1 3 70.70 1.38 1.3325 10 1 2 71.27 1.17 1.3232 8 3 2 73.23 1.20 1.2925 -1 5 2 73.60 1.15 1.2869 8 2 3 75.62 1.03 1.2576 10 3 1 76.95 1.00 1.2390 6 2 4 82.78 1.33 1.1660 1 6 0 84.68 1.05 1.1446 10 2 3 84.98 1.08 1.1413 3 6 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.