Libethenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050147 Cordsen A The Canadian Mineralogist 16 (1978) 153-157 A crystal-structure refinement of libethenite CELL PARAMETERS: 7.9100 8.2500 5.8000 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.24926 1.000 0.723 Cu 0.13828 0.62472 0.00000 1.000 0.898 P 0.23270 0.24835 0.00000 1.000 0.455 O 0.34057 0.26073 0.21117 1.000 1.118 O 0.13289 0.08893 0.00000 1.000 0.610 O 0.10212 0.38378 0.00000 1.000 1.491 Oh 0.37622 0.60288 0.00000 1.000 0.624 H 0.42600 0.72600 0.00000 1.000 1.792 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 18.56913411 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.51 / 15.55 98.11 / 49.06 5.7096 1 1 0 18.69 / 18.73 100.00 / 50.00 4.7448 0 1 1 18.96 / 19.01 78.77 / 39.39 4.6773 1 0 1 21.52 / 21.58 1.79 / 0.89 4.1250 0 2 0 21.83 / 21.88 2.64 / 1.32 4.0689 1 1 1 22.46 / 22.52 1.99 / 0.99 3.9550 2 0 0 24.32 / 24.38 54.90 / 27.45 3.6575 1 2 0 24.95 / 25.01 20.94 / 10.47 3.5664 2 1 0 30.81 / 30.89 10.70 / 5.35 2.9000 0 0 2 31.31 / 31.39 89.95 / 44.97 2.8548 2 2 0 34.50 / 34.59 52.11 / 26.06 2.5975 1 3 0 34.66 / 34.75 90.28 / 45.14 2.5856 1 1 2 35.00 / 35.09 28.04 / 14.02 2.5614 2 2 1 35.72 / 35.81 41.75 / 20.87 2.5115 3 1 0 36.12 / 36.21 18.99 / 9.50 2.4848 0 3 1 37.44 / 37.53 19.93 / 9.96 2.4003 3 0 1 37.89 / 37.99 14.45 / 7.22 2.3724 0 2 2 37.92 / 38.02 34.02 / 17.01 2.3706 1 3 1 38.46 / 38.56 35.26 / 17.63 2.3387 2 0 2 39.05 / 39.15 15.84 / 7.92 2.3047 3 1 1 39.63 / 39.73 33.93 / 16.97 2.2724 1 2 2 40.04 / 40.14 1.16 / 0.58 2.2500 2 1 2 40.57 / 40.68 5.23 / 2.61 2.2216 3 2 0 44.50 / 44.61 13.25 / 6.63 2.0344 2 2 2 45.85 / 45.97 1.04 / 0.52 1.9775 4 0 0 46.92 / 47.04 4.89 / 2.45 1.9348 1 3 2 47.23 / 47.35 1.88 / 0.94 1.9230 4 1 0 47.75 / 47.87 2.58 / 1.29 1.9032 3 3 0 47.87 / 48.00 6.58 / 3.29 1.8985 3 1 2 48.18 / 48.31 10.88 / 5.44 1.8872 1 4 1 48.31 / 48.44 6.36 / 3.18 1.8823 0 1 3 48.43 / 48.56 8.46 / 4.23 1.8781 1 0 3 49.75 / 49.88 1.13 / 0.56 1.8312 1 1 3 49.82 / 49.95 2.31 / 1.15 1.8288 2 4 0 49.92 / 50.05 10.31 / 5.16 1.8253 4 1 1 51.19 / 51.32 3.65 / 1.83 1.7832 4 2 0 51.24 / 51.37 4.58 / 2.29 1.7815 2 3 2 51.80 / 51.93 4.88 / 2.44 1.7636 3 2 2 53.73 / 53.88 3.04 / 1.52 1.7044 4 2 1 54.55 / 54.70 33.83 / 16.91 1.6808 0 4 2 56.26 / 56.41 19.00 / 9.50 1.6338 4 0 2 56.96 / 57.12 10.01 / 5.00 1.6152 1 5 0 57.53 / 57.68 5.56 / 2.78 1.6008 2 2 3 57.91 / 58.06 25.98 / 12.99 1.5912 3 3 2 58.07 / 58.23 3.62 / 1.81 1.5870 0 5 1 58.29 / 58.45 2.88 / 1.44 1.5816 0 3 3 59.00 / 59.16 6.43 / 3.21 1.5643 3 4 1 59.21 / 59.38 8.18 / 4.09 1.5591 3 0 3 59.34 / 59.51 9.91 / 4.95 1.5560 1 5 1 59.44 / 59.60 6.32 / 3.16 1.5537 5 1 0 59.56 / 59.72 3.82 / 1.91 1.5509 1 3 3 59.71 / 59.88 5.83 / 2.91 1.5473 4 3 1 59.73 / 59.89 12.09 / 6.04 1.5469 2 4 2 60.37 / 60.54 4.53 / 2.27 1.5320 3 1 3 60.94 / 61.11 25.87 / 12.94 1.5190 4 2 2 61.76 / 61.93 6.60 / 3.30 1.5008 5 1 1 62.86 / 63.04 4.62 / 2.31 1.4771 5 2 0 64.18 / 64.36 17.52 / 8.76 1.4500 0 0 4 65.32 / 65.50 20.37 / 10.19 1.4274 4 4 0 66.17 / 66.35 3.29 / 1.64 1.4111 1 5 2 66.47 / 66.66 2.74 / 1.37 1.4054 1 1 4 66.51 / 66.70 2.89 / 1.44 1.4046 4 3 2 67.38 / 67.57 1.86 / 0.93 1.3886 1 4 3 68.35 / 68.54 1.28 / 0.64 1.3713 5 3 0 68.45 / 68.64 3.63 / 1.82 1.3695 5 1 2 68.80 / 68.99 2.83 / 1.41 1.3634 4 1 3 69.31 / 69.50 1.87 / 0.94 1.3547 1 6 0 69.69 / 69.88 5.19 / 2.59 1.3482 2 5 2 69.70 / 69.90 3.96 / 1.98 1.3479 1 2 4 71.50 / 71.71 2.08 / 1.04 1.3183 6 0 0 71.64 / 71.84 6.52 / 3.26 1.3162 5 2 2 72.56 / 72.76 1.08 / 0.54 1.3018 6 1 0 72.75 / 72.96 5.46 / 2.73 1.2987 2 6 0 73.14 / 73.35 9.94 / 4.97 1.2928 2 2 4 73.95 / 74.16 3.62 / 1.81 1.2807 4 4 2 74.86 / 75.08 1.88 / 0.94 1.2674 2 6 1 74.95 / 75.17 7.94 / 3.97 1.2661 1 3 4 75.38 / 75.60 6.27 / 3.14 1.2598 3 5 2 75.67 / 75.89 2.13 / 1.07 1.2558 6 2 0 75.67 / 75.89 7.25 / 3.63 1.2557 3 1 4 75.72 / 75.94 1.61 / 0.80 1.2551 0 5 3 76.63 / 76.86 4.51 / 2.25 1.2424 0 6 2 76.83 / 77.06 5.72 / 2.86 1.2397 5 3 2 76.84 / 77.07 2.42 / 1.21 1.2396 1 5 3 76.97 / 77.20 1.93 / 0.97 1.2377 4 5 1 77.16 / 77.39 2.08 / 1.04 1.2351 4 3 3 77.74 / 77.97 1.38 / 0.69 1.2274 1 6 2 77.75 / 77.98 1.81 / 0.91 1.2273 6 2 1 77.78 / 78.01 1.59 / 0.79 1.2269 5 4 1 78.75 / 78.98 1.03 / 0.52 1.2143 3 2 4 78.99 / 79.23 5.04 / 2.52 1.2111 5 1 3 79.86 / 80.09 2.58 / 1.29 1.2001 6 0 2 81.06 / 81.31 1.21 / 0.61 1.1853 2 6 2 83.13 / 83.39 1.30 / 0.65 1.1610 4 5 2 86.05 / 86.32 1.50 / 0.75 1.1289 4 6 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.