Scorodite Kitahama K, Kiriyama R, Yoshihisa B Acta Crystallographica B31 (1975) 322-324 Refinement of the crystal structure of scorodite _database_code_amcsd 0009529 CELL PARAMETERS: 10.3250 8.9530 10.0380 90.000 90.000 90.000 SPACE GROUP: Pbca X-RAY WAVELENGTH: 1.541838 Cell Volume: 927.910 Density (g/cm3): 3.366 MAX. ABS. INTENSITY / VOLUME**2: 18.34484989 RIR: 1.775 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.80 98.18 5.6094 1 1 1 8 17.18 8.07 5.1625 2 0 0 2 17.67 32.49 5.0190 0 0 2 2 19.67 6.67 4.5139 1 0 2 4 19.83 17.38 4.4765 0 2 0 2 19.85 87.18 4.4723 2 1 0 4 21.74 11.74 4.0884 0 2 1 4 21.76 14.66 4.0852 2 1 1 8 22.05 5.10 4.0306 1 1 2 8 23.40 26.63 3.8012 1 2 1 8 26.35 6.54 3.3821 2 2 0 4 26.70 12.67 3.3390 2 1 2 8 28.07 100.00 3.1785 1 2 2 8 29.19 59.44 3.0596 3 1 1 8 29.79 40.32 2.9991 1 1 3 8 32.48 9.40 2.7567 1 3 1 8 33.11 5.19 2.7057 3 1 2 8 33.43 14.35 2.6801 0 2 3 4 33.45 17.41 2.6792 2 1 3 8 34.58 34.18 2.5941 1 2 3 8 34.72 12.16 2.5837 2 3 0 4 34.75 30.07 2.5812 4 0 0 2 35.78 13.38 2.5095 0 0 4 2 35.89 26.32 2.5021 2 3 1 8 36.22 2.40 2.4802 4 1 0 4 36.86 1.58 2.4385 1 0 4 4 37.82 2.37 2.3786 2 2 3 8 38.86 16.75 2.3173 3 1 3 8 39.25 3.59 2.2955 4 0 2 4 39.95 4.09 2.2570 2 0 4 4 40.29 2.03 2.2383 0 4 0 2 40.33 4.22 2.2361 4 2 0 4 40.57 1.76 2.2235 4 1 2 8 41.03 2.47 2.1999 3 3 1 8 41.25 1.83 2.1885 2 1 4 8 41.33 5.12 2.1846 0 4 1 4 41.37 2.56 2.1826 4 2 1 8 41.48 4.19 2.1771 1 3 3 8 42.20 5.57 2.1414 1 2 4 8 42.29 1.61 2.1373 1 4 1 8 42.76 8.33 2.1146 3 2 3 8 44.10 5.64 2.0535 2 4 0 4 44.31 1.34 2.0442 0 4 2 4 44.35 2.96 2.0426 4 2 2 8 45.06 5.67 2.0119 2 4 1 8 45.22 11.70 2.0053 1 4 2 8 45.52 3.51 1.9925 4 1 3 8 45.89 3.48 1.9776 3 1 4 8 46.00 1.04 1.9729 5 1 1 8 46.52 7.66 1.9523 4 3 0 4 47.23 1.37 1.9246 1 1 5 8 47.44 1.56 1.9164 4 3 1 8 47.62 3.76 1.9097 5 0 2 4 48.19 1.74 1.8883 1 3 4 8 48.76 3.17 1.8677 5 1 2 8 49.00 1.66 1.8592 4 2 3 8 49.45 8.80 1.8432 5 2 1 8 49.78 6.56 1.8315 2 1 5 8 50.61 1.08 1.8037 1 2 5 8 50.71 7.50 1.8001 2 3 4 8 50.74 4.02 1.7993 4 0 4 4 52.03 5.45 1.7575 3 4 2 8 52.07 7.83 1.7565 5 2 2 8 52.27 1.06 1.7502 2 4 3 8 53.11 2.18 1.7244 5 1 3 8 53.23 2.26 1.7208 6 0 0 2 54.28 5.23 1.6899 6 1 0 4 54.41 2.55 1.6863 4 3 3 8 54.88 2.85 1.6730 0 0 6 2 54.97 2.52 1.6704 0 4 4 4 55.00 3.42 1.6695 4 2 4 8 55.05 1.79 1.6682 2 5 1 8 55.07 5.71 1.6675 4 4 1 8 55.18 13.13 1.6644 1 5 2 8 55.65 3.22 1.6515 1 0 6 4 55.75 8.05 1.6489 1 4 4 8 55.91 6.46 1.6445 1 3 5 8 56.24 8.26 1.6358 5 2 3 8 56.68 3.74 1.6241 1 1 6 8 56.95 1.77 1.6170 3 2 5 8 57.36 4.31 1.6062 6 2 0 4 57.49 1.08 1.6031 2 5 2 8 57.51 2.14 1.6025 4 4 2 8 57.55 3.90 1.6016 6 1 2 8 57.82 1.06 1.5945 5 0 4 4 58.20 11.80 1.5853 2 3 5 8 58.86 1.33 1.5690 3 5 1 8 58.94 3.79 1.5670 2 1 6 8 59.21 4.71 1.5605 4 1 5 8 59.68 4.60 1.5494 1 2 6 8 60.04 2.14 1.5409 4 3 4 8 61.20 14.22 1.5144 3 5 2 8 61.21 2.19 1.5143 5 3 3 8 61.41 1.18 1.5097 2 5 3 8 61.64 2.34 1.5046 3 0 6 4 61.76 2.21 1.5021 5 2 4 8 61.88 4.68 1.4994 3 3 5 8 62.11 4.67 1.4945 0 4 5 4 62.21 1.65 1.4922 0 6 0 2 62.60 2.04 1.4838 3 1 6 8 62.83 1.78 1.4791 1 4 5 8 62.98 5.45 1.4759 0 6 1 4 63.04 8.73 1.4746 6 3 1 8 63.20 1.20 1.4713 4 5 0 4 63.69 2.15 1.4611 1 6 1 8 64.10 5.14 1.4528 5 4 2 8 64.49 1.73 1.4450 1 3 6 8 64.57 1.35 1.4433 1 5 4 8 64.72 6.34 1.4403 7 1 1 8 65.70 1.33 1.4212 5 1 5 8 65.80 1.96 1.4192 6 0 4 4 66.61 3.96 1.4039 4 0 6 4 66.67 1.63 1.4028 1 1 7 8 66.68 2.41 1.4028 2 5 4 8 67.80 1.26 1.3822 5 4 3 8 68.44 2.01 1.3708 3 4 5 8 68.74 1.20 1.3656 0 2 7 4 68.74 4.25 1.3655 2 1 7 8 68.82 1.40 1.3642 6 4 0 4 69.48 2.20 1.3529 6 2 4 8 69.54 2.51 1.3518 6 4 1 8 69.58 1.32 1.3511 1 6 3 8 69.69 2.24 1.3493 7 2 2 8 70.11 3.85 1.3422 3 5 4 8 70.57 4.69 1.3346 7 1 3 8 71.42 1.59 1.3208 3 6 2 8 72.13 4.31 1.3095 3 1 7 8 72.75 4.11 1.2999 5 0 6 4 72.83 3.38 1.2987 5 4 4 8 73.16 1.78 1.2937 2 5 5 8 73.18 1.55 1.2934 4 4 5 8 73.21 1.13 1.2928 6 1 5 8 73.28 1.37 1.2918 4 6 0 4 73.98 5.51 1.2813 4 6 1 8 74.16 1.51 1.2787 7 3 2 8 74.64 1.28 1.2716 7 0 4 4 74.94 2.58 1.2672 8 1 1 8 76.27 3.88 1.2484 5 2 6 8 76.77 3.43 1.2415 2 7 0 4 77.47 3.49 1.2321 2 7 1 8 79.15 3.74 1.2100 3 3 7 8 79.30 1.09 1.2082 0 2 8 4 79.30 1.43 1.2081 2 1 8 8 79.38 1.89 1.2071 4 2 7 8 79.89 1.14 1.2008 5 6 1 8 80.01 1.03 1.1993 1 4 7 8 80.14 2.31 1.1976 0 6 5 4 80.20 1.39 1.1969 6 3 5 8 80.79 1.42 1.1896 1 6 5 8 80.85 1.53 1.1889 6 1 6 8 81.89 1.65 1.1764 8 3 1 8 82.77 2.12 1.1661 3 7 2 8 84.02 1.33 1.1519 3 5 6 8 86.19 1.04 1.1284 6 4 5 8 87.71 2.48 1.1127 2 7 4 8 87.95 2.72 1.1103 7 5 2 8 89.56 1.80 1.0945 0 4 8 4 89.58 2.04 1.0943 4 2 8 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.