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 = 380 K
_database_code_amcsd 0007457
CELL PARAMETERS: 13.0533 8.8345 5.8674 90.000 90.000 90.000
SPACE GROUP: Pnam
X-RAY WAVELENGTH: 1.541838
Cell Volume: 676.625
Density (g/cm3): 4.002
MAX. ABS. INTENSITY / VOLUME**2: 11.71588453
RIR: 0.953
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
12.10 92.77 7.3163 1 1 0 4
13.57 32.59 6.5266 2 0 0 2
18.15 8.55 4.8877 0 1 1 4
19.39 14.15 4.5773 1 1 1 8
21.23 5.53 4.1842 1 2 0 4
22.73 6.72 3.9122 2 1 1 8
22.78 21.65 3.9034 3 1 0 4
26.16 6.62 3.4067 1 2 1 8
27.33 24.92 3.2633 4 0 0 2
27.44 7.62 3.2499 3 1 1 8
28.80 11.67 3.0998 3 2 0 4
30.47 6.90 2.9337 0 0 2 2
31.13 38.17 2.8726 1 3 0 4
31.37 98.51 2.8519 4 0 1 4
32.67 19.58 2.7408 3 2 1 8
32.89 100.00 2.7230 1 1 2 8
33.38 69.44 2.6842 2 3 0 4
34.06 1.37 2.6319 0 3 1 4
34.16 16.27 2.6247 4 2 0 4
34.77 6.81 2.5800 1 3 1 8
35.04 23.46 2.5609 2 1 2 8
35.87 9.81 2.5036 5 1 0 4
36.78 20.06 2.4438 0 2 2 4
36.82 33.67 2.4409 2 3 1 8
37.54 29.45 2.3959 4 2 1 8
38.38 31.76 2.3452 3 1 2 8
39.12 1.12 2.3028 5 1 1 8
40.04 3.17 2.2520 3 3 1 8
40.86 1.38 2.2086 0 4 0 2
41.39 33.47 2.1817 4 0 2 4
41.47 18.77 2.1777 1 4 0 4
41.51 2.29 2.1755 6 0 0 2
42.42 10.20 2.1307 3 2 2 8
42.69 52.86 2.1181 4 1 2 8
43.10 1.08 2.0988 5 2 1 8
43.25 12.69 2.0921 2 4 0 4
45.64 1.31 1.9876 6 1 1 8
46.06 10.01 1.9706 2 4 1 8
46.09 13.07 1.9694 3 4 0 4
46.42 14.71 1.9561 4 2 2 8
46.49 1.54 1.9535 5 3 0 4
46.53 1.63 1.9517 6 2 0 4
47.62 3.26 1.9096 0 1 3 4
47.76 28.89 1.9044 5 1 2 8
49.16 4.19 1.8535 5 3 1 8
49.20 3.20 1.8519 6 2 1 8
49.86 2.26 1.8291 4 4 0 4
49.99 1.65 1.8246 7 1 0 4
51.58 1.61 1.7718 1 2 3 8
51.81 2.02 1.7645 0 4 2 4
52.32 12.91 1.7486 1 4 2 8
52.32 2.49 1.7486 3 1 3 8
52.36 2.60 1.7475 6 0 2 4
52.40 1.49 1.7462 4 4 1 8
53.33 17.56 1.7179 7 2 0 4
53.75 1.43 1.7055 2 5 0 4
53.82 1.25 1.7033 2 4 2 8
54.22 1.15 1.6919 0 5 1 4
54.72 10.85 1.6776 4 0 3 4
54.74 13.03 1.6768 6 3 1 8
55.56 1.52 1.6541 3 2 3 8
56.16 13.10 1.6377 2 5 1 8
56.26 14.09 1.6351 3 4 2 8
56.39 2.64 1.6317 8 0 0 2
56.60 19.94 1.6260 5 3 2 8
56.64 2.99 1.6249 6 2 2 8
56.96 3.14 1.6167 1 3 3 8
57.43 1.37 1.6045 8 1 0 4
58.38 8.32 1.5807 2 3 3 8
58.89 5.14 1.5683 4 2 3 8
59.66 2.52 1.5499 6 4 0 4
59.75 2.10 1.5477 8 1 1 8
60.49 17.88 1.5306 8 2 0 4
61.73 36.51 1.5028 6 3 2 8
63.05 46.33 1.4745 2 5 2 8
63.14 1.90 1.4724 0 6 0 2
63.41 27.58 1.4669 0 0 4 2
63.59 4.46 1.4631 1 6 0 4
63.65 1.28 1.4619 5 4 2 8
64.83 1.60 1.4382 1 1 4 8
65.18 7.09 1.4312 9 1 0 4
65.27 1.48 1.4296 3 5 2 8
65.31 1.27 1.4287 2 4 3 8
65.45 10.03 1.4260 8 0 2 4
65.51 4.10 1.4248 7 4 0 4
67.11 3.89 1.3947 3 6 0 4
67.80 1.99 1.3822 5 3 3 8
68.31 1.25 1.3731 3 1 4 8
68.31 2.56 1.3731 4 5 2 8
68.40 9.70 1.3715 6 5 0 4
69.24 2.57 1.3569 3 6 1 8
70.37 2.19 1.3379 4 0 4 4
70.51 2.50 1.3355 6 5 1 8
71.10 1.23 1.3259 3 2 4 8
72.21 1.04 1.3083 4 6 1 8
72.33 4.84 1.3064 1 3 4 8
72.48 4.41 1.3041 6 3 3 8
73.31 1.81 1.2913 10 1 0 4
73.58 10.94 1.2872 2 3 4 8
73.64 1.37 1.2863 9 1 2 8
73.70 6.39 1.2854 2 5 3 8
73.84 3.74 1.2834 8 3 2 8
73.95 1.33 1.2817 7 4 2 8
74.04 2.51 1.2805 4 2 4 8
74.46 1.23 1.2742 10 0 1 4
74.73 1.51 1.2703 9 3 1 8
75.05 2.60 1.2656 5 1 4 8
75.95 2.50 1.2529 5 6 1 8
76.03 4.94 1.2518 10 2 0 4
76.85 1.26 1.2405 8 1 3 8
78.43 1.38 1.2194 6 6 0 4
78.64 2.96 1.2166 1 4 4 8
79.86 1.89 1.2010 2 4 4 8
80.05 1.64 1.1987 8 5 0 4
80.81 6.12 1.1894 9 3 2 8
81.83 1.71 1.1771 4 7 0 4
81.89 3.18 1.1764 3 4 4 8
82.48 2.71 1.1694 10 3 1 8
85.51 1.96 1.1356 3 6 3 8
86.71 2.38 1.1229 6 5 3 8
87.43 5.78 1.1155 7 2 4 8
88.44 3.45 1.1054 10 3 2 8
88.56 4.43 1.1043 4 0 5 4
88.61 1.05 1.1037 10 4 1 8
89.25 1.11 1.0975 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.