Ilvaite Ghose S, Tsukimura K, Hatch D M Physics and Chemistry of Minerals 16 (1989) 483-496 Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 360 K _database_code_amcsd 0007456 CELL PARAMETERS: 13.0497 8.8291 5.8652 90.000 90.029 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 675.771 Density (g/cm3): 4.007 MAX. ABS. INTENSITY / VOLUME**2: 10.86809004 RIR: 0.883 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.10 100.00 7.3126 1 1 0 4 13.57 35.11 6.5248 2 0 0 2 18.16 9.30 4.8855 0 1 1 4 19.40 7.82 4.5760 -1 1 1 4 19.40 7.65 4.5747 1 1 1 4 21.25 5.97 4.1818 1 2 0 4 22.73 3.73 3.9115 -2 1 1 4 22.74 3.62 3.9099 2 1 1 4 22.79 23.39 3.9020 3 1 0 4 26.17 3.62 3.4052 -1 2 1 4 26.17 3.39 3.4047 1 2 1 4 27.34 26.99 3.2624 4 0 0 2 27.45 4.13 3.2494 -3 1 1 4 27.46 4.12 3.2481 3 1 1 4 28.81 12.54 3.0984 3 2 0 4 30.48 7.40 2.9326 0 0 2 2 31.15 41.00 2.8709 1 3 0 4 31.37 52.96 2.8517 -4 0 1 2 31.38 53.02 2.8504 4 0 1 2 32.68 10.53 2.7401 -3 2 1 4 32.69 10.40 2.7392 3 2 1 4 32.90 53.76 2.7221 -1 1 2 4 32.91 53.71 2.7216 1 1 2 4 33.40 74.63 2.6828 2 3 0 4 34.08 1.55 2.6305 0 3 1 4 34.17 17.61 2.6237 4 2 0 4 34.79 3.69 2.5787 -1 3 1 4 34.79 3.58 2.5785 1 3 1 4 35.05 12.63 2.5604 -2 1 2 4 35.06 12.54 2.5595 2 1 2 4 35.88 10.50 2.5029 5 1 0 4 36.79 21.51 2.4427 0 2 2 4 36.84 18.12 2.4399 -2 3 1 4 36.84 18.18 2.4395 2 3 1 4 37.55 15.74 2.3954 -4 2 1 4 37.56 15.89 2.3946 4 2 1 4 38.39 17.14 2.3448 -3 1 2 4 38.41 17.23 2.3438 3 1 2 4 40.05 1.70 2.2511 -3 3 1 4 40.06 1.69 2.2507 3 3 1 4 40.88 1.45 2.2073 0 4 0 2 41.39 18.12 2.1815 -4 0 2 2 41.41 17.92 2.1804 4 0 2 2 41.49 20.22 2.1764 1 4 0 4 41.52 2.41 2.1749 6 0 0 2 42.43 5.40 2.1303 -3 2 2 4 42.45 5.46 2.1295 3 2 2 4 42.69 28.46 2.1178 -4 1 2 4 42.71 28.35 2.1168 4 1 2 4 43.27 13.67 2.0909 2 4 0 4 46.09 5.36 1.9696 -2 4 1 4 46.09 5.38 1.9694 2 4 1 4 46.12 14.19 1.9684 3 4 0 4 46.43 7.80 1.9558 -4 2 2 4 46.45 7.88 1.9550 4 2 2 4 46.51 1.65 1.9527 5 3 0 4 46.55 1.74 1.9510 6 2 0 4 47.64 3.50 1.9088 0 1 3 4 47.76 15.49 1.9042 -5 1 2 4 47.79 15.54 1.9033 5 1 2 4 49.17 2.24 1.8529 -5 3 1 4 49.18 2.19 1.8525 5 3 1 4 49.21 1.70 1.8515 -6 2 1 4 49.23 1.75 1.8510 6 2 1 4 49.88 2.36 1.8282 4 4 0 4 50.00 1.81 1.8240 7 1 0 4 51.84 2.14 1.7636 0 4 2 4 52.33 1.38 1.7483 -3 1 3 4 52.35 6.94 1.7477 -1 4 2 4 52.35 1.39 1.7476 3 1 3 4 52.35 6.93 1.7476 1 4 2 4 52.36 1.41 1.7474 -6 0 2 2 52.39 1.39 1.7465 6 0 2 2 53.35 18.86 1.7174 7 2 0 4 53.78 1.53 1.7045 2 5 0 4 54.25 1.20 1.6909 0 5 1 4 54.44 1.00 1.6854 5 4 0 4 54.72 5.84 1.6774 -4 0 3 2 54.75 5.75 1.6766 4 0 3 2 54.76 6.92 1.6764 -6 3 1 4 54.77 7.00 1.6760 6 3 1 4 56.20 7.03 1.6368 -2 5 1 4 56.20 6.96 1.6367 2 5 1 4 56.28 7.58 1.6345 -3 4 2 4 56.30 7.50 1.6342 3 4 2 4 56.41 2.79 1.6312 8 0 0 2 56.62 10.69 1.6256 -5 3 2 4 56.64 10.65 1.6251 5 3 2 4 56.65 1.57 1.6247 -6 2 2 4 56.68 1.60 1.6240 6 2 2 4 56.98 1.68 1.6160 -1 3 3 4 56.99 1.71 1.6159 1 3 3 4 57.45 1.48 1.6041 8 1 0 4 58.40 4.47 1.5802 -2 3 3 4 58.41 4.38 1.5799 2 3 3 4 58.90 2.76 1.5680 -4 2 3 4 58.92 2.79 1.5674 4 2 3 4 59.68 2.69 1.5492 6 4 0 4 59.76 1.15 1.5474 -8 1 1 4 59.78 1.13 1.5470 8 1 1 4 60.51 19.17 1.5301 8 2 0 4 61.74 19.65 1.5025 -6 3 2 4 61.76 19.66 1.5020 6 3 2 4 63.08 24.77 1.4737 -2 5 2 4 63.09 24.78 1.4736 2 5 2 4 63.19 2.02 1.4715 0 6 0 2 63.44 29.48 1.4663 0 0 4 2 63.63 4.75 1.4622 1 6 0 4 65.20 7.54 1.4308 9 1 0 4 65.46 5.33 1.4258 -8 0 2 2 65.49 5.34 1.4252 8 0 2 2 65.54 4.40 1.4242 7 4 0 4 67.15 4.13 1.3939 3 6 0 4 67.82 1.05 1.3819 -5 3 3 4 67.85 1.06 1.3813 5 3 3 4 68.34 1.35 1.3725 -4 5 2 4 68.36 1.33 1.3723 4 5 2 4 68.44 10.37 1.3709 6 5 0 4 69.28 1.35 1.3562 -3 6 1 4 69.29 1.36 1.3561 3 6 1 4 70.38 1.16 1.3377 -4 0 4 2 70.41 1.18 1.3372 4 0 4 2 70.55 1.33 1.3350 -6 5 1 4 70.56 1.32 1.3348 6 5 1 4 72.36 2.56 1.3059 -1 3 4 4 72.37 2.58 1.3058 1 3 4 4 72.49 2.33 1.3038 -6 3 3 4 72.53 2.31 1.3033 6 3 3 4 73.34 1.90 1.2909 10 1 0 4 73.61 5.76 1.2868 -2 3 4 4 73.63 5.84 1.2865 2 3 4 4 73.74 3.39 1.2849 -2 5 3 4 73.75 3.40 1.2847 2 5 3 4 73.85 2.03 1.2832 -8 3 2 4 73.88 2.01 1.2827 8 3 2 4 74.05 1.35 1.2802 -4 2 4 4 74.08 1.34 1.2798 4 2 4 4 75.06 1.39 1.2654 -5 1 4 4 75.10 1.36 1.2649 5 1 4 4 75.99 1.33 1.2523 -5 6 1 4 76.00 1.33 1.2522 5 6 1 4 76.05 5.27 1.2514 10 2 0 4 77.00 1.04 1.2384 2 7 0 4 78.48 1.48 1.2188 6 6 0 4 78.68 1.58 1.2161 -1 4 4 4 78.69 1.59 1.2160 1 4 4 4 79.90 1.02 1.2006 -2 4 4 4 79.91 1.01 1.2004 2 4 4 4 80.09 1.72 1.1982 8 5 0 4 80.82 3.23 1.1892 -9 3 2 4 80.86 3.23 1.1888 9 3 2 4 81.88 1.81 1.1764 4 7 0 4 81.92 1.71 1.1760 -3 4 4 4 81.94 1.71 1.1758 3 4 4 4 82.51 1.46 1.1691 -10 3 1 4 82.53 1.41 1.1689 10 3 1 4 85.56 1.04 1.1351 -3 6 3 4 85.58 1.04 1.1349 3 6 3 4 86.74 1.25 1.1226 -6 5 3 4 86.77 1.28 1.1223 6 5 3 4 87.44 3.08 1.1154 -7 2 4 4 87.49 3.08 1.1149 7 2 4 4 88.46 1.83 1.1052 -10 3 2 4 88.50 1.84 1.1048 10 3 2 4 88.58 2.34 1.1040 -4 0 5 2 88.61 2.35 1.1037 4 0 5 2 89.91 1.04 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.