Mozartite
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
American Mineralogist 82 (1997) 841-848
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
single-crystal X-ray, FTIR, and structure modeling study
Sample: at T = 500 K
_database_code_amcsd 0001933
CELL PARAMETERS: 5.8460 7.2480 8.7260 90.000 90.000 90.000
SPACE GROUP: P2_12_12_1
X-RAY WAVELENGTH: 1.541838
Cell Volume: 369.736
Density (g/cm3): 3.666
MAX. ABS. INTENSITY / VOLUME**2: 13.05385264
RIR: 1.159
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
15.90 85.41 5.5755 0 1 1 4
20.35 5.60 4.3630 0 0 2 2
22.03 18.94 4.0347 1 1 1 4
24.56 35.30 3.6240 0 2 0 2
25.47 1.75 3.4966 1 0 2 4
28.99 67.76 3.0802 1 2 0 4
30.58 3.83 2.9230 2 0 0 2
30.78 3.22 2.9045 1 2 1 4
32.11 21.48 2.7877 0 2 2 4
33.19 71.76 2.6994 0 1 3 4
34.65 100.00 2.5888 2 1 1 4
35.68 34.35 2.5163 1 2 2 4
36.67 32.65 2.4508 1 1 3 4
37.02 10.07 2.4284 2 0 2 4
38.67 9.06 2.3284 0 3 1 4
39.12 5.02 2.3026 2 1 2 4
39.61 24.91 2.2752 2 2 0 4
39.74 18.18 2.2684 0 2 3 4
41.00 25.36 2.2016 2 2 1 4
41.39 8.08 2.1815 0 0 4 2
41.76 1.54 2.1631 1 3 1 4
42.78 3.59 2.1136 0 3 2 4
43.31 8.38 2.0889 0 1 4 4
44.93 24.48 2.0174 2 2 2 4
45.64 2.30 1.9877 1 3 2 4
46.15 4.68 1.9671 1 1 4 4
48.37 1.17 1.8818 3 1 0 4
48.72 10.04 1.8690 0 2 4 4
49.55 4.85 1.8395 3 1 1 4
50.09 18.17 1.8212 2 3 1 4
50.36 2.13 1.8120 0 4 0 2
51.35 1.33 1.7793 3 0 2 4
51.60 14.51 1.7712 1 3 3 4
52.33 17.27 1.7483 2 0 4 4
53.38 7.41 1.7163 3 2 0 4
54.01 1.59 1.6977 1 4 1 4
54.05 2.56 1.6967 0 1 5 4
54.86 25.28 1.6734 0 4 2 4
54.90 1.31 1.6723 1 0 5 4
56.47 3.97 1.6295 1 1 5 4
57.72 2.76 1.5972 3 2 2 4
58.41 7.38 1.5800 3 1 3 4
58.63 10.98 1.5746 2 2 4 4
58.89 40.65 1.5683 2 3 3 4
60.08 14.37 1.5401 2 4 0 4
62.44 2.22 1.4874 1 4 3 4
63.39 27.70 1.4674 2 1 5 4
63.67 15.19 1.4615 4 0 0 2
64.02 3.62 1.4543 0 0 6 2
64.12 2.86 1.4523 2 4 2 4
65.25 6.50 1.4300 0 5 1 4
66.04 8.06 1.4147 0 3 5 4
66.09 5.72 1.4137 4 1 1 4
67.16 2.84 1.3939 0 4 4 4
68.20 3.65 1.3750 1 3 5 4
69.33 1.71 1.3554 4 2 0 4
69.66 2.63 1.3497 0 2 6 4
69.95 5.08 1.3449 3 3 3 4
71.78 5.76 1.3151 1 2 6 4
73.11 2.67 1.2944 4 2 2 4
73.72 11.60 1.2852 4 1 3 4
73.96 1.47 1.2816 2 1 6 4
74.09 1.95 1.2796 3 1 5 4
74.99 2.59 1.2666 1 5 3 4
75.58 1.12 1.2581 2 4 4 4
77.04 3.54 1.2379 4 3 1 4
77.73 1.55 1.2286 4 2 3 4
77.97 2.29 1.2254 2 2 6 4
78.83 1.53 1.2142 4 0 4 4
80.15 1.23 1.1975 4 1 4 4
81.10 12.04 1.1858 2 5 3 4
81.33 4.87 1.1830 1 6 0 4
82.93 2.30 1.1642 0 6 2 4
84.07 3.74 1.1513 4 2 4 4
84.66 2.35 1.1448 3 3 5 4
85.79 1.52 1.1326 2 1 7 4
87.47 2.08 1.1151 0 5 5 4
87.71 2.42 1.1127 5 2 0 4
88.02 2.66 1.1095 3 2 6 4
88.20 3.07 1.1078 0 3 7 4
88.91 8.16 1.1008 4 4 2 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.