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 = 100 K _database_code_amcsd 0001931 CELL PARAMETERS: 5.8370 7.2110 8.6930 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 365.894 Density (g/cm3): 3.705 MAX. ABS. INTENSITY / VOLUME**2: 13.52699619 RIR: 1.189 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.97 82.11 5.5500 0 1 1 4 20.43 5.78 4.3465 0 0 2 2 22.10 18.37 4.0221 1 1 1 4 24.69 35.07 3.6055 0 2 0 2 25.55 1.96 3.4861 1 0 2 4 29.11 66.36 3.0675 1 2 0 4 30.63 3.66 2.9185 2 0 0 2 30.91 3.77 2.8927 1 2 1 4 32.26 20.27 2.7750 0 2 2 4 33.32 71.64 2.6887 0 1 3 4 34.73 100.00 2.5831 2 1 1 4 35.83 35.07 2.5062 1 2 2 4 36.80 33.79 2.4421 1 1 3 4 37.10 9.98 2.4230 2 0 2 4 38.87 9.11 2.3167 0 3 1 4 39.22 5.09 2.2968 2 1 2 4 39.73 26.12 2.2685 2 2 0 4 39.91 18.22 2.2586 0 2 3 4 41.12 26.45 2.1950 2 2 1 4 41.55 8.25 2.1732 0 0 4 2 41.96 1.83 2.1533 1 3 1 4 43.00 3.78 2.1035 0 3 2 4 43.49 8.77 2.0808 0 1 4 4 45.08 25.53 2.0110 2 2 2 4 45.86 2.52 1.9789 1 3 2 4 46.32 4.84 1.9600 1 1 4 4 48.46 1.44 1.8785 3 1 0 4 48.94 10.31 1.8613 0 2 4 4 49.65 5.44 1.8361 3 1 1 4 50.28 18.07 1.8145 2 3 1 4 50.64 2.28 1.8027 0 4 0 2 51.46 1.58 1.7759 3 0 2 4 51.54 1.09 1.7733 1 2 4 4 51.84 15.80 1.7636 1 3 3 4 52.50 17.75 1.7431 2 0 4 4 53.52 8.10 1.7123 3 2 0 4 54.27 2.61 1.6902 0 1 5 4 54.29 1.92 1.6896 1 4 1 4 55.12 1.45 1.6663 1 0 5 4 55.16 25.96 1.6652 0 4 2 4 56.70 4.19 1.6235 1 1 5 4 57.88 2.98 1.5931 3 2 2 4 58.56 7.90 1.5762 3 1 3 4 58.85 11.82 1.5693 2 2 4 4 59.13 42.55 1.5625 2 3 3 4 60.35 15.30 1.5337 2 4 0 4 62.75 2.34 1.4806 1 4 3 4 63.62 29.86 1.4626 2 1 5 4 63.78 16.05 1.4592 4 0 0 2 64.29 3.99 1.4488 0 0 6 2 64.42 2.90 1.4463 2 4 2 4 65.62 7.16 1.4228 0 5 1 4 66.22 6.47 1.4113 4 1 1 4 66.23 1.12 1.4111 2 3 4 4 66.36 8.44 1.4087 0 3 5 4 67.51 3.06 1.3875 0 4 4 4 68.52 4.05 1.3694 1 3 5 4 69.49 1.71 1.3527 4 2 0 4 69.98 2.79 1.3444 0 2 6 4 70.20 5.64 1.3407 3 3 3 4 72.10 6.78 1.3101 1 2 6 4 73.29 2.67 1.2916 4 2 2 4 73.90 12.85 1.2825 4 1 3 4 74.26 1.63 1.2772 2 1 6 4 74.34 2.12 1.2760 3 1 5 4 75.40 2.89 1.2607 1 5 3 4 75.93 1.19 1.2531 2 4 4 4 77.27 4.07 1.2347 4 3 1 4 77.95 1.62 1.2257 4 2 3 4 78.30 2.33 1.2210 2 2 6 4 79.04 1.69 1.2115 4 0 4 4 80.37 1.58 1.1947 4 1 4 4 81.52 13.59 1.1807 2 5 3 4 81.83 5.58 1.1771 1 6 0 4 83.44 2.59 1.1584 0 6 2 4 84.34 4.34 1.1484 4 2 4 4 85.01 2.72 1.1410 3 3 5 4 86.17 1.67 1.1286 2 1 7 4 87.04 1.21 1.1195 3 5 2 4 87.92 2.85 1.1106 5 2 0 4 87.98 2.35 1.1100 0 5 5 4 88.38 3.21 1.1060 3 2 6 4 88.65 3.49 1.1033 0 3 7 4 89.25 9.29 1.0975 4 4 2 4 89.98 1.02 1.0905 1 5 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.