Cornwallite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110146 Arlt T, Armbruster T Neues Jahrbuch fur Mineralogie, Monatshefte 1999 (1999) 468-480 Single-crystal X-ray structure refinement of cornwallite, Cu5(AsO4)2(OH)4: A comparison with its polymorph cornubite and the (PO4)-analogue pseudomalachite Locality: Clara mine, Oberwolfach, Black Forest, Germany Note: Biso for O2 and O4 switched to match calculated values _database_code_amcsd 0014901 CELL PARAMETERS: 4.5850 5.7600 17.3330 90.000 91.890 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 1.120 Cu 0.95409 0.01993 0.41501 1.000 1.000 Cu 0.00471 0.18503 0.24666 1.000 0.920 As 0.47804 0.41593 0.36777 0.900 0.720 P 0.47804 0.41593 0.36777 0.100 0.720 O 0.28430 0.33720 0.44360 1.000 1.110 O 0.68810 0.18690 0.34850 1.000 1.160 O 0.24760 0.43440 0.28990 1.000 0.910 O 0.66920 0.65660 0.37910 1.000 1.800 O 0.82920 0.32000 0.01270 1.000 1.040 O 0.15510 0.93670 0.31670 1.000 0.790 H 0.63700 0.29700 0.01500 1.000 3.950 H 0.34900 0.92400 0.32300 1.000 3.950 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 15 MAX. ABS. INTENSITY / VOLUME**2: 18.98406035 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.21 2.43 8.6618 0 0 2 16.22 8.97 5.4658 0 1 1 18.50 40.07 4.7963 0 1 2 19.37 71.41 4.5825 1 0 0 21.79 1.88 4.0781 0 1 3 25.23 73.25 3.5297 -1 1 1 25.50 23.96 3.4938 1 1 1 26.66 11.54 3.3440 -1 1 2 27.16 7.15 3.2835 1 1 2 27.87 100.00 3.2007 -1 0 4 28.83 57.46 3.0970 1 0 4 28.97 27.45 3.0823 -1 1 3 29.66 63.82 3.0118 1 1 3 30.10 12.31 2.9690 0 1 5 30.97 6.09 2.8873 0 0 6 31.05 13.85 2.8800 0 2 0 32.77 25.16 2.7329 0 2 2 32.83 3.94 2.7277 1 1 4 34.76 3.54 2.5811 0 1 6 34.81 12.61 2.5772 0 2 3 35.56 36.69 2.5245 -1 1 5 36.22 43.44 2.4800 -1 0 6 36.52 58.95 2.4602 1 1 5 36.86 2.02 2.4384 1 2 0 37.14 3.36 2.4205 -1 2 1 37.33 62.98 2.4088 1 2 1 37.36 3.63 2.4073 1 0 6 37.50 16.28 2.3982 0 2 4 38.17 25.00 2.3580 -1 2 2 38.53 35.26 2.3365 1 2 2 39.32 33.39 2.2913 2 0 0 39.64 33.06 2.2738 0 1 7 39.88 1.65 2.2606 -1 2 3 40.40 1.30 2.2324 1 2 3 40.62 5.76 2.2211 1 1 6 40.74 12.59 2.2148 0 2 5 41.08 1.16 2.1972 2 0 2 41.71 18.47 2.1654 0 0 8 42.21 1.62 2.1409 -1 2 4 42.46 2.08 2.1290 2 1 0 42.63 1.50 2.1210 -2 1 1 42.88 9.88 2.1090 1 2 4 43.91 3.09 2.0619 -1 1 7 44.10 2.14 2.0535 -2 0 4 44.11 4.01 2.0529 2 1 2 44.92 3.00 2.0177 -2 1 3 45.39 1.83 1.9982 2 0 4 48.50 5.14 1.8770 0 2 7 48.57 9.14 1.8745 0 3 2 49.96 6.00 1.8256 0 1 9 50.00 5.19 1.8243 -2 0 6 50.07 2.36 1.8219 0 3 3 50.93 7.55 1.7930 2 2 0 51.03 7.60 1.7896 2 1 5 51.75 2.48 1.7666 2 0 6 51.80 27.97 1.7649 -2 2 2 52.20 8.83 1.7524 -1 2 7 52.38 5.80 1.7469 2 2 2 52.62 3.24 1.7393 -1 3 2 52.63 3.11 1.7392 -2 1 6 52.90 2.18 1.7306 1 3 2 53.09 9.54 1.7250 -2 2 3 53.19 6.60 1.7219 1 2 7 53.93 2.49 1.7000 2 2 3 53.97 1.34 1.6991 -1 3 3 54.32 2.23 1.6890 2 1 6 54.38 3.01 1.6870 1 3 3 54.65 10.04 1.6794 0 3 5 54.91 2.12 1.6720 -2 2 4 55.84 1.02 1.6465 -1 3 4 56.01 10.63 1.6418 2 2 4 56.12 26.08 1.6390 -2 1 7 56.32 6.43 1.6334 -1 2 8 56.38 1.12 1.6318 1 3 4 57.24 8.23 1.6095 -2 2 5 57.40 3.16 1.6052 1 2 8 57.49 1.63 1.6030 1 0 10 57.59 4.28 1.6004 -2 0 8 57.66 2.32 1.5988 0 3 6 58.00 9.65 1.5900 2 1 7 58.21 3.00 1.5850 -1 3 5 58.57 16.55 1.5759 2 2 5 58.58 2.05 1.5759 -1 1 10 58.87 4.94 1.5687 1 3 5 59.72 11.22 1.5485 2 0 8 59.89 1.00 1.5443 1 1 10 60.62 1.93 1.5275 3 0 0 60.78 4.03 1.5239 -1 2 9 60.99 8.65 1.5191 0 1 11 61.03 3.12 1.5182 -1 3 6 61.09 7.59 1.5170 0 3 7 61.59 2.13 1.5059 2 2 6 61.81 2.03 1.5010 1 3 6 61.94 4.70 1.4981 1 2 9 62.57 7.40 1.4845 0 2 10 63.02 1.43 1.4751 -3 1 1 63.18 1.22 1.4716 2 3 0 63.94 4.75 1.4559 -2 3 2 63.96 6.73 1.4557 -3 0 4 64.23 4.25 1.4501 -2 1 9 64.29 7.22 1.4489 -1 3 7 64.45 3.43 1.4458 2 3 2 64.55 1.78 1.4436 0 0 12 64.99 8.30 1.4351 0 4 1 65.17 1.95 1.4315 1 3 7 65.55 5.20 1.4241 -1 2 10 65.74 1.66 1.4205 0 4 2 65.78 9.81 1.4196 3 1 3 65.82 2.57 1.4189 2 3 3 66.79 8.62 1.4007 1 2 10 66.98 2.31 1.3972 0 4 3 67.36 10.38 1.3901 -1 0 12 67.82 2.55 1.3818 0 2 11 68.25 5.59 1.3742 -3 1 5 68.27 6.19 1.3738 1 4 0 68.83 10.85 1.3641 1 0 12 68.93 1.93 1.3624 1 3 8 69.13 2.27 1.3589 -1 4 2 69.74 3.75 1.3484 -3 2 1 69.99 2.49 1.3443 2 3 5 70.07 3.90 1.3429 3 1 5 70.10 6.38 1.3423 3 2 1 70.28 9.78 1.3395 -1 4 3 70.28 7.26 1.3393 -3 2 2 70.64 4.55 1.3335 1 4 3 70.72 4.39 1.3322 3 0 6 70.74 1.03 1.3319 -3 1 6 71.00 2.34 1.3275 3 2 2 71.01 1.63 1.3274 1 1 12 71.31 2.22 1.3225 -2 3 6 72.37 1.24 1.3058 1 4 4 72.74 2.10 1.3000 2 3 6 73.65 1.51 1.2862 0 3 10 73.97 3.85 1.2814 -1 4 5 74.28 1.69 1.2768 -2 3 7 74.56 3.17 1.2727 1 4 5 75.29 1.42 1.2622 -2 2 10 76.02 1.90 1.2519 -1 2 12 76.30 1.84 1.2480 2 1 11 76.42 1.70 1.2463 -1 3 10 76.54 1.53 1.2446 0 4 7 77.41 1.30 1.2328 1 2 12 77.58 1.18 1.2305 1 3 10 77.62 1.63 1.2301 2 2 10 77.68 1.02 1.2293 3 0 8 78.56 1.85 1.2177 -2 4 1 78.79 1.06 1.2147 2 4 1 79.14 1.83 1.2102 -2 4 2 79.20 3.40 1.2094 0 2 13 79.66 1.76 1.2036 2 0 12 79.98 2.29 1.1995 -3 2 7 80.05 2.75 1.1987 -2 2 11 83.25 2.19 1.1605 -3 2 8 83.92 4.05 1.1530 0 4 9 84.59 3.40 1.1456 4 0 0 85.39 2.27 1.1369 0 2 14 85.81 2.21 1.1324 0 1 15 85.95 1.88 1.1309 4 0 2 86.06 1.27 1.1297 0 5 3 86.89 1.49 1.1211 3 3 5 86.96 1.41 1.1204 -3 2 9 87.52 1.89 1.1147 -3 3 6 87.84 1.53 1.1113 -1 2 14 88.24 1.30 1.1074 0 4 10 88.85 1.97 1.1014 -2 4 7 89.69 1.86 1.0932 0 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.