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
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.