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 = 300 K _database_code_amcsd 0001932 CELL PARAMETERS: 5.8420 7.2280 8.7040 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 367.535 Density (g/cm3): 3.688 MAX. ABS. INTENSITY / VOLUME**2: 13.31559149 RIR: 1.176 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.94 83.13 5.5607 0 1 1 4 20.41 5.53 4.3520 0 0 2 2 22.07 18.75 4.0278 1 1 1 4 24.63 35.69 3.6140 0 2 0 2 25.52 1.84 3.4900 1 0 2 4 29.05 67.23 3.0734 1 2 0 4 30.61 3.76 2.9210 2 0 0 2 30.85 3.51 2.8981 1 2 1 4 32.20 20.60 2.7803 0 2 2 4 33.28 71.61 2.6925 0 1 3 4 34.69 100.00 2.5859 2 1 1 4 35.77 34.53 2.5105 1 2 2 4 36.75 33.05 2.4453 1 1 3 4 37.07 10.02 2.4253 2 0 2 4 38.78 8.97 2.3220 0 3 1 4 39.18 5.02 2.2994 2 1 2 4 39.67 25.58 2.2718 2 2 0 4 39.84 18.28 2.2625 0 2 3 4 41.06 26.11 2.1981 2 2 1 4 41.50 7.96 2.1760 0 0 4 2 41.87 1.70 2.1578 1 3 1 4 42.91 3.73 2.1079 0 3 2 4 43.43 8.54 2.0836 0 1 4 4 45.01 24.84 2.0139 2 2 2 4 45.76 2.41 1.9828 1 3 2 4 46.26 4.81 1.9625 1 1 4 4 48.41 1.31 1.8803 3 1 0 4 48.86 10.24 1.8642 0 2 4 4 49.60 5.18 1.8379 3 1 1 4 50.19 18.10 1.8177 2 3 1 4 50.51 2.20 1.8070 0 4 0 2 51.41 1.50 1.7775 3 0 2 4 51.45 1.02 1.7759 1 2 4 4 51.74 15.23 1.7668 1 3 3 4 52.44 17.68 1.7450 2 0 4 4 53.45 7.80 1.7143 3 2 0 4 54.16 1.80 1.6933 1 4 1 4 54.20 2.57 1.6924 0 1 5 4 55.03 25.59 1.6689 0 4 2 4 55.04 1.39 1.6683 1 0 5 4 56.62 4.10 1.6256 1 1 5 4 57.81 2.86 1.5950 3 2 2 4 58.49 7.65 1.5779 3 1 3 4 58.76 11.35 1.5714 2 2 4 4 59.02 41.30 1.5650 2 3 3 4 60.22 14.82 1.5367 2 4 0 4 62.62 2.31 1.4836 1 4 3 4 63.53 28.78 1.4644 2 1 5 4 63.72 15.62 1.4605 4 0 0 2 64.20 3.75 1.4507 0 0 6 2 64.28 2.82 1.4490 2 4 2 4 65.45 6.80 1.4261 0 5 1 4 66.12 1.04 1.4133 2 3 4 4 66.15 6.09 1.4126 4 1 1 4 66.23 8.25 1.4110 0 3 5 4 67.36 2.95 1.3902 0 4 4 4 68.40 3.90 1.3716 1 3 5 4 69.41 1.70 1.3541 4 2 0 4 69.87 2.71 1.3463 0 2 6 4 70.09 5.40 1.3426 3 3 3 4 71.98 6.29 1.3119 1 2 6 4 73.20 2.62 1.2930 4 2 2 4 73.81 12.18 1.2838 4 1 3 4 74.15 1.55 1.2788 2 1 6 4 74.24 2.03 1.2774 3 1 5 4 75.22 2.71 1.2633 1 5 3 4 75.78 1.13 1.2553 2 4 4 4 77.16 3.80 1.2363 4 3 1 4 77.85 1.60 1.2270 4 2 3 4 78.18 2.24 1.2226 2 2 6 4 78.95 1.58 1.2127 4 0 4 4 80.27 1.41 1.1960 4 1 4 4 81.33 12.88 1.1830 2 5 3 4 81.60 5.26 1.1798 1 6 0 4 83.21 2.48 1.1610 0 6 2 4 84.22 4.05 1.1497 4 2 4 4 84.86 2.57 1.1426 3 3 5 4 86.03 1.58 1.1300 2 1 7 4 86.85 1.06 1.1215 3 5 2 4 87.77 2.21 1.1121 0 5 5 4 87.80 2.66 1.1117 5 2 0 4 88.24 2.94 1.1074 3 2 6 4 88.48 3.27 1.1050 0 3 7 4 89.08 8.67 1.0991 4 4 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.