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 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.