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 = 295 K
_database_code_amcsd 0007453
CELL PARAMETERS: 13.0387 8.8204 5.8640 90.000 90.266 90.000
SPACE GROUP: P2_1/a
X-RAY WAVELENGTH: 1.541838
Cell Volume: 674.391
Density (g/cm3): 4.016
MAX. ABS. INTENSITY / VOLUME**2: 10.95257046
RIR: 0.888
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
12.11 100.00 7.3057 1 1 0 4
13.58 34.93 6.5193 2 0 0 2
18.17 9.38 4.8833 0 1 1 4
19.39 9.46 4.5789 -1 1 1 4
19.44 6.38 4.5673 1 1 1 4
21.27 5.86 4.1777 1 2 0 4
22.71 3.81 3.9157 -2 1 1 4
22.79 3.54 3.9012 2 1 1 4
22.81 23.67 3.8986 3 1 0 4
26.17 4.34 3.4049 -1 2 1 4
26.21 2.79 3.4001 1 2 1 4
27.36 26.81 3.2596 4 0 0 2
27.42 3.88 3.2528 -3 1 1 4
27.53 4.11 3.2403 3 1 1 4
28.84 12.43 3.0956 3 2 0 4
30.49 7.39 2.9320 0 0 2 2
31.18 40.85 2.8681 1 3 0 4
31.34 53.46 2.8547 -4 0 1 2
31.46 53.01 2.8434 4 0 1 2
32.67 11.01 2.7413 -3 2 1 4
32.76 10.47 2.7338 3 2 1 4
32.89 54.46 2.7235 -1 1 2 4
32.95 53.47 2.7186 1 1 2 4
33.43 74.76 2.6802 2 3 0 4
34.11 1.60 2.6283 0 3 1 4
34.21 17.91 2.6213 4 2 0 4
34.81 3.92 2.5775 -1 3 1 4
34.84 3.34 2.5754 1 3 1 4
35.01 13.57 2.5631 -2 1 2 4
35.12 11.81 2.5549 2 1 2 4
35.91 10.57 2.5007 5 1 0 4
36.81 21.99 2.4416 0 2 2 4
36.85 18.43 2.4394 -2 3 1 4
36.90 18.20 2.4359 2 3 1 4
37.53 15.19 2.3965 -4 2 1 4
37.64 17.03 2.3898 4 2 1 4
38.34 16.59 2.3480 -3 1 2 4
38.50 18.33 2.3386 3 1 2 4
40.05 1.84 2.2511 -3 3 1 4
40.13 1.52 2.2469 3 3 1 4
40.93 1.47 2.2051 0 4 0 2
41.32 19.51 2.1849 -4 0 2 2
41.52 17.26 2.1749 4 0 2 2
41.53 20.66 2.1742 1 4 0 4
41.56 2.39 2.1731 6 0 0 2
42.39 5.02 2.1322 -3 2 2 4
42.54 6.03 2.1252 3 2 2 4
42.63 29.72 2.1208 -4 1 2 4
42.83 27.97 2.1116 4 1 2 4
43.32 13.94 2.0888 2 4 0 4
46.11 5.66 1.9687 -2 4 1 4
46.15 5.25 1.9668 2 4 1 4
46.16 14.60 1.9665 3 4 0 4
46.38 7.87 1.9578 -4 2 2 4
46.55 1.66 1.9509 5 3 0 4
46.56 8.07 1.9506 4 2 2 4
46.59 1.77 1.9493 6 2 0 4
47.65 3.68 1.9083 0 1 3 4
47.69 15.05 1.9068 -5 1 2 4
47.92 16.44 1.8985 5 1 2 4
49.17 2.31 1.8531 -5 3 1 4
49.20 1.64 1.8521 -6 2 1 4
49.28 2.12 1.8492 5 3 1 4
49.33 1.95 1.8475 6 2 1 4
49.93 2.39 1.8264 4 4 0 4
50.05 1.89 1.8225 7 1 0 4
51.59 1.22 1.7715 -1 2 3 4
51.88 2.13 1.7623 0 4 2 4
52.27 1.30 1.7503 -3 1 3 4
52.28 1.50 1.7497 -6 0 2 2
52.37 7.24 1.7471 -1 4 2 4
52.41 6.78 1.7458 1 4 2 4
52.45 1.59 1.7444 3 1 3 4
52.53 1.33 1.7420 6 0 2 2
53.40 19.33 1.7159 7 2 0 4
53.84 1.52 1.7028 2 5 0 4
54.30 1.21 1.6893 0 5 1 4
54.50 1.01 1.6838 5 4 0 4
54.64 6.21 1.6798 -4 0 3 2
54.75 6.90 1.6765 -6 3 1 4
54.88 7.27 1.6731 6 3 1 4
54.88 5.56 1.6729 4 0 3 2
56.23 7.53 1.6358 -2 5 1 4
56.27 7.04 1.6348 2 5 1 4
56.27 7.94 1.6347 -3 4 2 4
56.39 7.32 1.6316 3 4 2 4
56.46 2.84 1.6298 8 0 0 2
56.57 11.40 1.6268 -5 3 2 4
56.59 1.49 1.6264 -6 2 2 4
56.77 10.59 1.6216 5 3 2 4
56.83 1.71 1.6202 6 2 2 4
56.99 1.75 1.6160 -1 3 3 4
57.05 1.78 1.6144 1 3 3 4
57.50 1.55 1.6027 8 1 0 4
58.38 4.83 1.5807 -2 3 3 4
58.50 4.28 1.5778 2 3 3 4
58.83 2.73 1.5698 -4 2 3 4
59.06 3.08 1.5642 4 2 3 4
59.75 2.75 1.5478 6 4 0 4
59.75 1.33 1.5478 -8 1 1 4
59.90 1.02 1.5442 8 1 1 4
60.57 19.85 1.5288 8 2 0 4
61.69 20.24 1.5036 -6 3 2 4
61.91 20.41 1.4987 6 3 2 4
63.10 25.46 1.4733 -2 5 2 4
63.18 26.05 1.4717 2 5 2 4
63.26 2.10 1.4701 0 6 0 2
63.45 30.34 1.4660 0 0 4 2
63.70 4.92 1.4608 1 6 0 4
65.27 7.87 1.4296 9 1 0 4
65.38 5.54 1.4273 -8 0 2 2
65.61 4.55 1.4229 7 4 0 4
65.67 5.65 1.4217 8 0 2 2
67.23 4.26 1.3926 3 6 0 4
68.01 1.18 1.3784 5 3 3 4
68.34 1.40 1.3726 -4 5 2 4
68.48 1.35 1.3701 4 5 2 4
68.51 10.93 1.3696 6 5 0 4
69.33 1.47 1.3553 -3 6 1 4
69.39 1.29 1.3544 3 6 1 4
70.28 1.05 1.3393 -4 0 4 2
70.56 1.43 1.3347 4 0 4 2
70.57 1.38 1.3346 -6 5 1 4
70.68 1.38 1.3328 6 5 1 4
72.36 2.58 1.3059 -1 3 4 4
72.41 2.32 1.3052 -6 3 3 4
72.43 2.67 1.3048 1 3 4 4
72.72 2.46 1.3004 6 3 3 4
73.41 1.99 1.2898 10 1 0 4
73.58 5.65 1.2872 -2 3 4 4
73.72 6.50 1.2851 2 3 4 4
73.75 3.72 1.2847 -2 5 3 4
73.80 2.18 1.2840 -8 3 2 4
73.85 3.47 1.2832 2 5 3 4
73.96 1.49 1.2815 -4 2 4 4
74.07 2.06 1.2799 8 3 2 4
74.24 1.39 1.2775 4 2 4 4
74.95 1.71 1.2672 -5 1 4 4
75.29 1.23 1.2622 5 1 4 4
76.03 1.31 1.2517 -5 6 1 4
76.12 1.49 1.2505 5 6 1 4
76.13 5.54 1.2504 10 2 0 4
77.09 1.13 1.2372 2 7 0 4
78.56 1.56 1.2176 6 6 0 4
78.69 1.56 1.2159 -1 4 4 4
78.76 1.81 1.2151 1 4 4 4
79.88 1.10 1.2008 -2 4 4 4
80.02 1.08 1.1991 2 4 4 4
80.18 1.81 1.1971 8 5 0 4
80.76 3.32 1.1899 -9 3 2 4
81.07 3.47 1.1862 9 3 2 4
81.88 1.74 1.1765 -3 4 4 4
81.98 1.93 1.1753 4 7 0 4
82.08 1.91 1.1741 3 4 4 4
82.52 1.63 1.1690 -10 3 1 4
82.69 1.45 1.1671 10 3 1 4
85.57 1.12 1.1350 -3 6 3 4
85.72 1.06 1.1334 3 6 3 4
86.68 1.23 1.1232 -6 5 3 4
86.98 1.50 1.1201 6 5 3 4
87.29 3.31 1.1170 -7 2 4 4
87.76 3.21 1.1122 7 2 4 4
88.40 1.91 1.1058 -10 3 2 4
88.46 2.52 1.1052 -4 0 5 2
88.73 2.00 1.1025 10 3 2 4
88.79 2.47 1.1019 4 0 5 2
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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.