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 = 340 K
_database_code_amcsd 0007455
CELL PARAMETERS: 13.0466 8.8268 5.8647 90.000 90.124 90.000
SPACE GROUP: P2_1/a
X-RAY WAVELENGTH: 1.541838
Cell Volume: 675.376
Density (g/cm3): 4.010
MAX. ABS. INTENSITY / VOLUME**2: 10.92412848
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 7.3108 1 1 0 4
13.57 35.11 6.5233 2 0 0 2
18.16 9.35 4.8848 0 1 1 4
19.39 8.35 4.5774 -1 1 1 4
19.42 7.30 4.5719 1 1 1 4
21.25 5.90 4.1807 1 2 0 4
22.72 3.85 3.9134 -2 1 1 4
22.76 3.50 3.9067 2 1 1 4
22.80 23.68 3.9011 3 1 0 4
26.17 3.85 3.4054 -1 2 1 4
26.19 3.22 3.4031 1 2 1 4
27.34 26.91 3.2616 4 0 0 2
27.43 4.05 3.2510 -3 1 1 4
27.48 4.02 3.2452 3 1 1 4
28.82 12.50 3.0977 3 2 0 4
30.48 7.41 2.9323 0 0 2 2
31.16 40.75 2.8702 1 3 0 4
31.35 53.51 2.8531 -4 0 1 2
31.41 52.85 2.8479 4 0 1 2
32.67 10.61 2.7408 -3 2 1 4
32.72 10.50 2.7373 3 2 1 4
32.90 53.71 2.7227 -1 1 2 4
32.92 53.67 2.7204 1 1 2 4
33.41 74.66 2.6821 2 3 0 4
34.09 1.58 2.6299 0 3 1 4
34.18 17.67 2.6231 4 2 0 4
34.79 3.74 2.5785 -1 3 1 4
34.81 3.54 2.5775 1 3 1 4
35.03 12.69 2.5615 -2 1 2 4
35.08 12.48 2.5577 2 1 2 4
35.89 10.51 2.5023 5 1 0 4
36.80 21.62 2.4424 0 2 2 4
36.84 18.17 2.4399 -2 3 1 4
36.86 18.22 2.4383 2 3 1 4
37.54 15.43 2.3960 -4 2 1 4
37.59 16.20 2.3929 4 2 1 4
38.37 17.02 2.3462 -3 1 2 4
38.44 17.35 2.3418 3 1 2 4
40.05 1.80 2.2514 -3 3 1 4
40.09 1.61 2.2494 3 3 1 4
40.90 1.47 2.2067 0 4 0 2
41.36 18.44 2.1830 -4 0 2 2
41.45 17.86 2.1783 4 0 2 2
41.50 20.42 2.1758 1 4 0 4
41.53 2.40 2.1744 6 0 0 2
42.41 5.40 2.1312 -3 2 2 4
42.48 5.58 2.1279 3 2 2 4
42.67 28.77 2.1191 -4 1 2 4
42.76 28.39 2.1148 4 1 2 4
43.28 13.77 2.0903 2 4 0 4
46.09 5.42 1.9694 -2 4 1 4
46.11 5.38 1.9686 2 4 1 4
46.13 14.32 1.9679 3 4 0 4
46.41 7.83 1.9567 -4 2 2 4
46.49 7.95 1.9533 4 2 2 4
46.52 1.63 1.9522 5 3 0 4
46.56 1.75 1.9505 6 2 0 4
47.65 3.55 1.9086 0 1 3 4
47.73 15.48 1.9054 -5 1 2 4
47.84 15.71 1.9015 5 1 2 4
49.16 2.28 1.8532 -5 3 1 4
49.20 1.65 1.8519 -6 2 1 4
49.22 2.15 1.8514 5 3 1 4
49.26 1.80 1.8498 6 2 1 4
49.90 2.35 1.8277 4 4 0 4
50.02 1.86 1.8236 7 1 0 4
51.85 2.12 1.7632 0 4 2 4
52.30 1.40 1.7491 -3 1 3 4
52.33 1.39 1.7484 -6 0 2 2
52.35 7.01 1.7476 -1 4 2 4
52.37 6.86 1.7470 1 4 2 4
52.39 1.43 1.7464 3 1 3 4
52.44 1.41 1.7448 6 0 2 2
53.36 18.96 1.7170 7 2 0 4
53.80 1.52 1.7041 2 5 0 4
54.26 1.21 1.6904 0 5 1 4
54.46 1.01 1.6849 5 4 0 4
54.69 6.10 1.6784 -4 0 3 2
54.75 6.94 1.6766 -6 3 1 4
54.80 5.66 1.6752 4 0 3 2
54.81 7.08 1.6750 6 3 1 4
56.20 7.22 1.6366 -2 5 1 4
56.22 7.02 1.6361 2 5 1 4
56.27 7.69 1.6348 -3 4 2 4
56.33 7.44 1.6333 3 4 2 4
56.42 2.85 1.6308 8 0 0 2
56.60 10.86 1.6262 -5 3 2 4
56.62 1.53 1.6255 -6 2 2 4
56.69 10.77 1.6238 5 3 2 4
56.73 1.62 1.6226 6 2 2 4
56.98 1.63 1.6161 -1 3 3 4
57.01 1.82 1.6154 1 3 3 4
57.46 1.51 1.6037 8 1 0 4
58.39 4.56 1.5805 -2 3 3 4
58.44 4.38 1.5791 2 3 3 4
58.87 2.75 1.5688 -4 2 3 4
58.98 2.90 1.5662 4 2 3 4
59.70 2.74 1.5488 6 4 0 4
59.75 1.20 1.5477 -8 1 1 4
59.82 1.11 1.5461 8 1 1 4
60.52 19.40 1.5297 8 2 0 4
61.71 19.92 1.5031 -6 3 2 4
61.82 19.88 1.5008 6 3 2 4
63.08 25.22 1.4737 -2 5 2 4
63.12 25.20 1.4730 2 5 2 4
63.21 2.06 1.4711 0 6 0 2
63.44 29.89 1.4662 0 0 4 2
63.65 4.83 1.4619 1 6 0 4
65.22 7.68 1.4305 9 1 0 4
65.42 5.53 1.4265 -8 0 2 2
65.56 5.46 1.4239 8 0 2 2
65.56 4.46 1.4239 7 4 0 4
67.17 4.18 1.3936 3 6 0 4
67.78 1.04 1.3825 -5 3 3 4
67.91 1.10 1.3803 5 3 3 4
68.34 1.41 1.3727 -4 5 2 4
68.40 1.35 1.3715 4 5 2 4
68.46 10.63 1.3705 6 5 0 4
69.29 1.38 1.3560 -3 6 1 4
69.32 1.35 1.3556 3 6 1 4
70.34 1.15 1.3384 -4 0 4 2
70.47 1.22 1.3362 4 0 4 2
70.55 1.37 1.3350 -6 5 1 4
70.60 1.34 1.3342 6 5 1 4
72.36 2.55 1.3059 -1 3 4 4
72.39 2.65 1.3054 1 3 4 4
72.45 2.36 1.3045 -6 3 3 4
72.60 2.33 1.3022 6 3 3 4
73.36 1.93 1.2906 10 1 0 4
73.60 5.81 1.2870 -2 3 4 4
73.66 6.04 1.2860 2 3 4 4
73.74 3.51 1.2849 -2 5 3 4
73.79 3.47 1.2842 2 5 3 4
73.82 2.07 1.2836 -8 3 2 4
73.95 2.04 1.2817 8 3 2 4
74.02 1.41 1.2808 -4 2 4 4
74.14 1.35 1.2789 4 2 4 4
75.01 1.46 1.2662 -5 1 4 4
75.17 1.35 1.2639 5 1 4 4
76.00 1.35 1.2522 -5 6 1 4
76.04 1.37 1.2517 5 6 1 4
76.07 5.38 1.2511 10 2 0 4
77.03 1.07 1.2381 2 7 0 4
78.50 1.52 1.2185 6 6 0 4
78.68 1.59 1.2161 -1 4 4 4
78.71 1.66 1.2157 1 4 4 4
79.89 1.09 1.2007 -2 4 4 4
79.95 1.01 1.2000 2 4 4 4
80.11 1.77 1.1979 8 5 0 4
80.79 3.30 1.1896 -9 3 2 4
80.93 3.30 1.1879 9 3 2 4
81.90 1.73 1.1763 -3 4 4 4
81.91 1.85 1.1761 4 7 0 4
81.99 1.78 1.1752 3 4 4 4
82.50 1.54 1.1692 -10 3 1 4
82.58 1.44 1.1683 10 3 1 4
85.55 1.05 1.1351 -3 6 3 4
85.62 1.07 1.1344 3 6 3 4
86.71 1.29 1.1229 -6 5 3 4
86.85 1.33 1.1215 6 5 3 4
87.38 3.16 1.1161 -7 2 4 4
87.59 3.15 1.1139 7 2 4 4
88.43 1.89 1.1055 -10 3 2 4
88.53 2.48 1.1045 -4 0 5 2
88.58 1.90 1.1040 10 3 2 4
88.68 2.37 1.1030 4 0 5 2
89.94 1.06 1.0908 6 7 0 4
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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.