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 = 320 K
_database_code_amcsd 0007454
CELL PARAMETERS: 13.0398 8.8217 5.8644 90.000 90.244 90.000
SPACE GROUP: P2_1/a
X-RAY WAVELENGTH: 1.541838
Cell Volume: 674.595
Density (g/cm3): 4.014
MAX. ABS. INTENSITY / VOLUME**2: 10.95866874
RIR: 0.889
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
12.11 100.00 7.3067 1 1 0 4
13.58 34.95 6.5198 2 0 0 2
18.16 9.27 4.8837 0 1 1 4
19.39 8.65 4.5788 -1 1 1 4
19.43 6.92 4.5682 1 1 1 4
21.26 5.81 4.1783 1 2 0 4
22.71 3.93 3.9154 -2 1 1 4
22.79 3.41 3.9021 2 1 1 4
22.81 23.62 3.8990 3 1 0 4
26.17 4.14 3.4051 -1 2 1 4
26.21 3.02 3.4007 1 2 1 4
27.36 26.89 3.2599 4 0 0 2
27.42 4.12 3.2526 -3 1 1 4
27.52 4.01 3.2411 3 1 1 4
28.84 12.56 3.0960 3 2 0 4
30.49 7.39 2.9322 0 0 2 2
31.18 40.59 2.8685 1 3 0 4
31.34 53.69 2.8544 -4 0 1 2
31.45 52.59 2.8441 4 0 1 2
32.67 10.59 2.7413 -3 2 1 4
32.75 10.61 2.7344 3 2 1 4
32.89 53.93 2.7235 -1 1 2 4
32.94 53.62 2.7190 1 1 2 4
33.43 74.53 2.6805 2 3 0 4
34.11 1.54 2.6286 0 3 1 4
34.20 17.76 2.6216 4 2 0 4
34.80 3.71 2.5777 -1 3 1 4
34.83 3.49 2.5758 1 3 1 4
35.01 12.91 2.5629 -2 1 2 4
35.12 12.33 2.5555 2 1 2 4
35.91 10.50 2.5009 5 1 0 4
36.81 21.75 2.4419 0 2 2 4
36.84 18.18 2.4395 -2 3 1 4
36.89 18.19 2.4363 2 3 1 4
37.53 15.24 2.3964 -4 2 1 4
37.63 16.66 2.3903 4 2 1 4
38.34 16.97 2.3478 -3 1 2 4
38.49 17.55 2.3392 3 1 2 4
40.05 1.87 2.2512 -3 3 1 4
40.12 1.51 2.2474 3 3 1 4
40.92 1.47 2.2054 0 4 0 2
41.33 18.74 2.1847 -4 0 2 2
41.51 17.59 2.1754 4 0 2 2
41.53 20.39 2.1745 1 4 0 4
41.55 2.38 2.1733 6 0 0 2
42.39 5.29 2.1321 -3 2 2 4
42.53 5.63 2.1257 3 2 2 4
42.63 28.95 2.1206 -4 1 2 4
42.81 28.18 2.1122 4 1 2 4
43.31 13.79 2.0891 2 4 0 4
46.10 5.45 1.9688 -2 4 1 4
46.15 5.37 1.9671 2 4 1 4
46.16 14.40 1.9667 3 4 0 4
46.38 7.84 1.9577 -4 2 2 4
46.55 1.65 1.9511 5 3 0 4
46.55 7.96 1.9511 4 2 2 4
46.59 1.74 1.9495 6 2 0 4
47.65 3.63 1.9085 0 1 3 4
47.70 15.38 1.9067 -5 1 2 4
47.90 15.86 1.8990 5 1 2 4
49.17 2.29 1.8531 -5 3 1 4
49.20 1.63 1.8521 -6 2 1 4
49.27 2.10 1.8496 5 3 1 4
49.32 1.89 1.8478 6 2 1 4
49.93 2.37 1.8267 4 4 0 4
50.04 1.88 1.8226 7 1 0 4
51.59 1.11 1.7715 -1 2 3 4
51.88 2.11 1.7625 0 4 2 4
52.27 1.38 1.7501 -3 1 3 4
52.29 1.40 1.7496 -6 0 2 2
52.36 7.11 1.7472 -1 4 2 4
52.40 6.81 1.7460 1 4 2 4
52.44 1.44 1.7448 3 1 3 4
52.52 1.45 1.7424 6 0 2 2
53.39 18.99 1.7161 7 2 0 4
53.83 1.53 1.7031 2 5 0 4
54.30 1.20 1.6895 0 5 1 4
54.49 1.01 1.6840 5 4 0 4
54.64 6.25 1.6796 -4 0 3 2
54.75 6.96 1.6765 -6 3 1 4
54.86 7.12 1.6734 6 3 1 4
54.87 5.46 1.6733 4 0 3 2
56.23 7.31 1.6360 -2 5 1 4
56.26 7.00 1.6350 2 5 1 4
56.27 7.78 1.6348 -3 4 2 4
56.38 7.34 1.6319 3 4 2 4
56.45 2.84 1.6300 8 0 0 2
56.57 10.96 1.6268 -5 3 2 4
56.59 1.50 1.6263 -6 2 2 4
56.76 10.76 1.6220 5 3 2 4
56.81 1.67 1.6206 6 2 2 4
56.98 1.58 1.6161 -1 3 3 4
57.04 1.88 1.6147 1 3 3 4
57.50 1.52 1.6028 8 1 0 4
58.38 4.65 1.5807 -2 3 3 4
58.49 4.40 1.5781 2 3 3 4
58.83 2.69 1.5697 -4 2 3 4
59.04 2.95 1.5645 4 2 3 4
59.74 2.75 1.5480 6 4 0 4
59.75 1.24 1.5478 -8 1 1 4
59.89 1.06 1.5445 8 1 1 4
60.56 19.52 1.5289 8 2 0 4
61.69 19.97 1.5036 -6 3 2 4
61.90 20.01 1.4990 6 3 2 4
63.10 25.41 1.4734 -2 5 2 4
63.17 25.30 1.4720 2 5 2 4
63.25 2.09 1.4703 0 6 0 2
63.45 29.97 1.4661 0 0 4 2
63.69 4.88 1.4610 1 6 0 4
65.26 7.70 1.4297 9 1 0 4
65.39 5.59 1.4272 -8 0 2 2
65.60 4.50 1.4231 7 4 0 4
65.65 5.45 1.4221 8 0 2 2
67.22 4.19 1.3928 3 6 0 4
67.75 1.01 1.3832 -5 3 3 4
67.99 1.12 1.3788 5 3 3 4
68.34 1.43 1.3726 -4 5 2 4
68.47 1.32 1.3703 4 5 2 4
68.50 10.69 1.3698 6 5 0 4
69.32 1.40 1.3555 -3 6 1 4
69.37 1.31 1.3547 3 6 1 4
70.29 1.15 1.3392 -4 0 4 2
70.55 1.27 1.3350 4 0 4 2
70.57 1.38 1.3347 -6 5 1 4
70.66 1.32 1.3331 6 5 1 4
72.36 2.53 1.3060 -1 3 4 4
72.41 2.42 1.3051 -6 3 3 4
72.42 2.69 1.3050 1 3 4 4
72.70 2.34 1.3007 6 3 3 4
73.40 1.93 1.2900 10 1 0 4
73.58 5.78 1.2872 -2 3 4 4
73.71 6.17 1.2853 2 3 4 4
73.74 3.56 1.2848 -2 5 3 4
73.80 2.11 1.2840 -8 3 2 4
73.84 3.50 1.2834 2 5 3 4
73.97 1.44 1.2815 -4 2 4 4
74.05 2.06 1.2802 8 3 2 4
74.22 1.37 1.2777 4 2 4 4
74.95 1.53 1.2670 -5 1 4 4
75.27 1.33 1.2625 5 1 4 4
76.03 1.33 1.2518 -5 6 1 4
76.10 1.41 1.2507 5 6 1 4
76.12 5.43 1.2505 10 2 0 4
77.08 1.10 1.2373 2 7 0 4
78.55 1.51 1.2178 6 6 0 4
78.69 1.57 1.2160 -1 4 4 4
78.75 1.70 1.2152 1 4 4 4
79.88 1.11 1.2008 -2 4 4 4
80.17 1.78 1.1972 8 5 0 4
80.77 3.31 1.1899 -9 3 2 4
81.04 3.31 1.1865 9 3 2 4
81.88 1.73 1.1765 -3 4 4 4
81.97 1.87 1.1755 4 7 0 4
82.06 1.83 1.1744 3 4 4 4
82.52 1.59 1.1690 -10 3 1 4
82.67 1.42 1.1673 10 3 1 4
85.56 1.03 1.1350 -3 6 3 4
85.70 1.09 1.1336 3 6 3 4
86.69 1.29 1.1232 -6 5 3 4
86.96 1.35 1.1204 6 5 3 4
87.30 3.19 1.1168 -7 2 4 4
87.73 3.17 1.1125 7 2 4 4
88.40 1.93 1.1058 -10 3 2 4
88.47 2.55 1.1051 -4 0 5 2
88.71 1.93 1.1028 10 3 2 4
88.77 2.36 1.1021 4 0 5 2
================================================================================
XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.