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 = 400 K _database_code_amcsd 0007458 CELL PARAMETERS: 13.0531 8.8344 5.8692 90.000 90.000 90.000 SPACE GROUP: Pnam X-RAY WAVELENGTH: 1.541838 Cell Volume: 676.815 Density (g/cm3): 4.001 MAX. ABS. INTENSITY / VOLUME**2: 11.70383490 RIR: 0.952 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.10 92.86 7.3163 1 1 0 4 13.57 32.72 6.5265 2 0 0 2 18.15 8.56 4.8887 0 1 1 4 19.39 14.12 4.5781 1 1 1 8 21.23 5.46 4.1841 1 2 0 4 22.73 6.69 3.9127 2 1 1 8 22.78 21.72 3.9033 3 1 0 4 26.16 6.59 3.4070 1 2 1 8 27.33 24.87 3.2633 4 0 0 2 27.44 7.71 3.2502 3 1 1 8 28.80 11.63 3.0998 3 2 0 4 30.46 6.90 2.9346 0 0 2 2 31.13 38.23 2.8726 1 3 0 4 31.36 98.45 2.8521 4 0 1 4 32.67 19.59 2.7410 3 2 1 8 32.88 100.00 2.7237 1 1 2 8 33.38 69.05 2.6842 2 3 0 4 34.06 1.37 2.6321 0 3 1 4 34.16 16.17 2.6247 4 2 0 4 34.77 6.67 2.5801 1 3 1 8 35.03 23.42 2.5615 2 1 2 8 35.87 9.82 2.5036 5 1 0 4 36.77 20.05 2.4443 0 2 2 4 36.82 33.56 2.4410 2 3 1 8 37.54 29.44 2.3960 4 2 1 8 38.38 31.56 2.3456 3 1 2 8 39.12 1.10 2.3028 5 1 1 8 40.04 3.15 2.2521 3 3 1 8 40.86 1.37 2.2086 0 4 0 2 41.38 33.53 2.1821 4 0 2 4 41.47 18.65 2.1776 1 4 0 4 41.51 2.32 2.1755 6 0 0 2 42.42 10.11 2.1311 3 2 2 8 42.68 52.66 2.1184 4 1 2 8 43.10 1.08 2.0988 5 2 1 8 43.25 12.66 2.0921 2 4 0 4 45.64 1.32 1.9876 6 1 1 8 46.06 9.95 1.9706 2 4 1 8 46.09 13.09 1.9694 3 4 0 4 46.41 14.66 1.9564 4 2 2 8 46.49 1.55 1.9535 5 3 0 4 46.53 1.63 1.9517 6 2 0 4 47.61 3.25 1.9101 0 1 3 4 47.75 28.84 1.9046 5 1 2 8 49.15 4.17 1.8535 5 3 1 8 49.20 3.09 1.8519 6 2 1 8 49.86 2.25 1.8291 4 4 0 4 49.99 1.65 1.8245 7 1 0 4 51.57 1.59 1.7722 1 2 3 8 51.81 2.01 1.7647 0 4 2 4 52.31 2.45 1.7490 3 1 3 8 52.31 12.84 1.7488 1 4 2 8 52.35 2.61 1.7477 6 0 2 4 52.40 1.48 1.7462 4 4 1 8 53.33 17.42 1.7179 7 2 0 4 53.75 1.42 1.7055 2 5 0 4 53.81 1.23 1.7035 2 4 2 8 54.21 1.13 1.6919 0 5 1 4 54.70 10.78 1.6780 4 0 3 4 54.74 12.89 1.6769 6 3 1 8 55.55 1.52 1.6544 3 2 3 8 56.16 13.06 1.6377 2 5 1 8 56.25 14.05 1.6353 3 4 2 8 56.39 2.65 1.6316 8 0 0 2 56.60 19.88 1.6262 5 3 2 8 56.64 2.98 1.6251 6 2 2 8 56.95 3.10 1.6170 1 3 3 8 57.43 1.37 1.6045 8 1 0 4 58.37 8.28 1.5810 2 3 3 8 58.87 5.08 1.5686 4 2 3 8 59.66 2.54 1.5499 6 4 0 4 59.75 2.05 1.5477 8 1 1 8 60.49 17.68 1.5306 8 2 0 4 61.72 36.22 1.5029 6 3 2 8 63.04 46.05 1.4746 2 5 2 8 63.15 1.88 1.4724 0 6 0 2 63.39 27.41 1.4673 0 0 4 2 63.59 4.45 1.4631 1 6 0 4 63.65 1.26 1.4620 5 4 2 8 64.80 1.59 1.4387 1 1 4 8 65.18 7.05 1.4312 9 1 0 4 65.26 1.47 1.4296 3 5 2 8 65.30 1.25 1.4289 2 4 3 8 65.45 9.98 1.4260 8 0 2 4 65.51 4.10 1.4248 7 4 0 4 67.11 3.86 1.3947 3 6 0 4 67.79 1.97 1.3824 5 3 3 8 68.29 1.24 1.3735 3 1 4 8 68.31 2.55 1.3732 4 5 2 8 68.40 9.63 1.3715 6 5 0 4 69.24 2.55 1.3569 3 6 1 8 70.35 2.16 1.3382 4 0 4 4 70.51 2.46 1.3355 6 5 1 8 71.08 1.22 1.3262 3 2 4 8 72.21 1.01 1.3083 4 6 1 8 72.31 4.83 1.3067 1 3 4 8 72.47 4.38 1.3042 6 3 3 8 73.31 1.78 1.2913 10 1 0 4 73.56 10.82 1.2875 2 3 4 8 73.64 1.35 1.2864 9 1 2 8 73.69 6.35 1.2856 2 5 3 8 73.83 3.69 1.2835 8 3 2 8 73.95 1.32 1.2817 7 4 2 8 74.02 2.49 1.2808 4 2 4 8 74.46 1.21 1.2742 10 0 1 4 74.73 1.51 1.2703 9 3 1 8 75.03 2.59 1.2659 5 1 4 8 75.95 2.47 1.2529 5 6 1 8 76.03 4.87 1.2518 10 2 0 4 76.84 1.24 1.2406 8 1 3 8 78.43 1.37 1.2194 6 6 0 4 78.62 2.92 1.2168 1 4 4 8 79.84 1.87 1.2013 2 4 4 8 80.05 1.62 1.1987 8 5 0 4 80.80 6.03 1.1894 9 3 2 8 81.83 1.69 1.1771 4 7 0 4 81.87 3.17 1.1766 3 4 4 8 82.48 2.68 1.1694 10 3 1 8 85.50 1.92 1.1357 3 6 3 8 86.70 2.33 1.1230 6 5 3 8 87.41 5.70 1.1157 7 2 4 8 88.44 3.38 1.1054 10 3 2 8 88.53 4.37 1.1046 4 0 5 4 88.61 1.04 1.1037 10 4 1 8 89.22 1.10 1.0978 3 2 5 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.