Ilvaite Carrozzini B European Journal of Mineralogy 6 (1994) 465-479 Crystal structure refinements of ilvaite: new relationships between chemical composition and crystallographic parameters Sample: Oridda X-3.4 Note: O(2,1) y-coordinate changed in order to match reported bond lengths _database_code_amcsd 0006543 CELL PARAMETERS: 13.0090 8.8380 5.8430 90.000 90.160 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 671.788 Density (g/cm3): 4.031 MAX. ABS. INTENSITY / VOLUME**2: 10.97606971 RIR: 0.887 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.11 100.00 7.3105 1 1 0 4 13.61 30.00 6.5045 2 0 0 2 18.20 8.81 4.8741 0 1 1 4 19.43 6.96 4.5677 -1 1 1 4 19.46 5.82 4.5608 1 1 1 4 21.23 6.60 4.1842 1 2 0 4 22.77 3.08 3.9049 -2 1 1 4 22.82 2.75 3.8961 2 1 1 4 22.84 23.05 3.8930 3 1 0 4 26.18 4.07 3.4033 -1 2 1 4 26.21 3.17 3.4004 1 2 1 4 27.42 26.37 3.2522 4 0 0 2 27.50 3.89 3.2435 -3 1 1 4 27.56 3.86 3.2360 3 1 1 4 28.85 11.71 3.0951 3 2 0 4 30.60 7.49 2.9215 0 0 2 2 31.13 42.61 2.8732 1 3 0 4 31.44 52.62 2.8451 -4 0 1 2 31.52 51.49 2.8383 4 0 1 2 32.72 10.12 2.7373 -3 2 1 4 32.77 10.20 2.7328 3 2 1 4 33.00 53.50 2.7143 -1 1 2 4 33.04 53.54 2.7114 1 1 2 4 33.39 74.80 2.6836 2 3 0 4 34.08 1.44 2.6306 0 3 1 4 34.23 17.14 2.6193 4 2 0 4 34.79 3.80 2.5790 -1 3 1 4 34.80 3.56 2.5777 1 3 1 4 35.14 12.41 2.5540 -2 1 2 4 35.21 12.05 2.5491 2 1 2 4 35.98 10.21 2.4959 5 1 0 4 36.84 18.45 2.4397 -2 3 1 4 36.87 18.22 2.4376 2 3 1 4 36.88 21.00 2.4370 0 2 2 4 37.60 15.51 2.3922 -4 2 1 4 37.67 16.82 2.3881 4 2 1 4 38.48 17.18 2.3395 -3 1 2 4 38.58 17.58 2.3339 3 1 2 4 40.07 1.90 2.2503 -3 3 1 4 40.11 1.55 2.2478 3 3 1 4 40.84 1.60 2.2095 0 4 0 2 41.45 21.03 2.1783 1 4 0 4 41.49 18.44 2.1764 -4 0 2 2 41.61 17.64 2.1703 4 0 2 2 41.66 2.55 2.1682 6 0 0 2 42.51 5.50 2.1266 -3 2 2 4 42.60 5.82 2.1224 3 2 2 4 42.79 28.34 2.1133 -4 1 2 4 42.91 27.82 2.1077 4 1 2 4 43.25 13.88 2.0921 2 4 0 4 46.07 5.54 1.9702 -2 4 1 4 46.10 5.46 1.9691 2 4 1 4 46.11 13.83 1.9687 3 4 0 4 46.51 8.23 1.9524 -4 2 2 4 46.57 1.73 1.9501 5 3 0 4 46.62 8.33 1.9481 4 2 2 4 46.66 1.75 1.9465 6 2 0 4 47.82 3.38 1.9020 0 1 3 4 47.87 15.57 1.9002 -5 1 2 4 48.01 16.08 1.8952 5 1 2 4 49.23 2.47 1.8510 -5 3 1 4 49.29 2.27 1.8487 5 3 1 4 49.31 1.53 1.8481 -6 2 1 4 49.39 1.74 1.8453 6 2 1 4 49.90 2.58 1.8276 4 4 0 4 50.16 1.87 1.8186 7 1 0 4 51.76 1.07 1.7663 -1 2 3 4 51.88 2.33 1.7623 0 4 2 4 52.38 7.11 1.7467 -1 4 2 4 52.41 6.90 1.7459 1 4 2 4 52.48 1.35 1.7436 -3 1 3 4 52.49 1.33 1.7434 -6 0 2 2 52.60 1.35 1.7401 3 1 3 4 52.64 1.37 1.7387 6 0 2 2 53.49 18.93 1.7131 7 2 0 4 53.74 1.65 1.7057 2 5 0 4 54.21 1.13 1.6919 0 5 1 4 54.84 7.10 1.6741 -6 3 1 4 54.88 6.12 1.6730 -4 0 3 2 54.91 7.17 1.6721 6 3 1 4 55.02 5.54 1.6689 4 0 3 2 56.16 7.29 1.6377 -2 5 1 4 56.19 7.07 1.6371 2 5 1 4 56.32 8.01 1.6336 -3 4 2 4 56.39 7.67 1.6316 3 4 2 4 56.60 2.84 1.6261 8 0 0 2 56.70 11.27 1.6235 -5 3 2 4 56.77 1.57 1.6218 -6 2 2 4 56.82 11.12 1.6204 5 3 2 4 56.91 1.73 1.6180 6 2 2 4 57.12 1.58 1.6126 -1 3 3 4 57.15 1.87 1.6117 1 3 3 4 57.64 1.39 1.5993 8 1 0 4 58.52 4.57 1.5771 -2 3 3 4 58.60 4.40 1.5754 2 3 3 4 59.04 2.77 1.5646 -4 2 3 4 59.18 2.96 1.5613 4 2 3 4 59.76 2.73 1.5475 6 4 0 4 59.92 1.14 1.5436 -8 1 1 4 60.02 1.00 1.5415 8 1 1 4 60.68 20.19 1.5261 8 2 0 4 61.84 19.81 1.5004 -6 3 2 4 61.97 19.85 1.4974 6 3 2 4 63.09 25.68 1.4735 -2 5 2 4 63.12 1.88 1.4730 0 6 0 2 63.14 25.63 1.4726 2 5 2 4 63.57 5.05 1.4636 1 6 0 4 63.71 30.26 1.4607 0 0 4 2 65.43 7.92 1.4265 9 1 0 4 65.63 5.55 1.4225 -8 0 2 2 65.65 4.43 1.4222 7 4 0 4 65.81 5.45 1.4192 8 0 2 2 67.11 4.36 1.3947 3 6 0 4 67.95 1.09 1.3795 -5 3 3 4 68.11 1.20 1.3766 5 3 3 4 68.37 1.40 1.3721 -4 5 2 4 68.46 1.33 1.3706 4 5 2 4 68.49 10.74 1.3700 6 5 0 4 69.24 1.46 1.3569 -3 6 1 4 69.27 1.38 1.3563 3 6 1 4 70.58 1.44 1.3344 -6 5 1 4 70.61 1.19 1.3339 -4 0 4 2 70.65 1.42 1.3333 6 5 1 4 70.78 1.30 1.3311 4 0 4 2 72.58 2.69 1.3025 -1 3 4 4 72.63 2.85 1.3018 1 3 4 4 72.64 2.48 1.3016 -6 3 3 4 72.83 2.44 1.2987 6 3 3 4 73.60 2.03 1.2870 10 1 0 4 73.82 3.60 1.2837 -2 5 3 4 73.82 5.91 1.2836 -2 3 4 4 73.88 3.51 1.2827 2 5 3 4 73.91 6.21 1.2824 2 3 4 4 74.00 1.98 1.2810 -8 3 2 4 74.16 1.93 1.2785 8 3 2 4 74.27 1.45 1.2770 -4 2 4 4 74.44 1.36 1.2745 4 2 4 4 75.29 1.51 1.2622 -5 1 4 4 75.50 1.36 1.2592 5 1 4 4 75.98 1.38 1.2524 -5 6 1 4 76.03 1.44 1.2517 5 6 1 4 76.30 5.39 1.2479 10 2 0 4 76.92 1.18 1.2394 2 7 0 4 78.50 1.62 1.2184 6 6 0 4 78.88 1.65 1.2135 -1 4 4 4 78.93 1.73 1.2130 1 4 4 4 80.09 1.13 1.1982 -2 4 4 4 80.21 1.82 1.1967 8 5 0 4 81.00 3.53 1.1870 -9 3 2 4 81.18 3.54 1.1848 9 3 2 4 81.84 1.99 1.1770 4 7 0 4 82.11 1.72 1.1738 -3 4 4 4 82.23 1.82 1.1724 3 4 4 4 82.72 1.54 1.1667 -10 3 1 4 82.82 1.41 1.1655 10 3 1 4 85.62 1.07 1.1344 -3 6 3 4 85.71 1.13 1.1335 3 6 3 4 86.85 1.35 1.1215 -6 5 3 4 87.03 1.39 1.1196 6 5 3 4 87.69 3.22 1.1129 -7 2 4 4 87.97 3.24 1.1101 7 2 4 4 88.67 2.02 1.1031 -10 3 2 4 88.87 2.02 1.1011 10 3 2 4 88.91 2.57 1.1007 -4 0 5 2 89.11 2.39 1.0988 4 0 5 2 89.91 1.16 1.0911 6 7 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.