Titanite Ghose S, Ito Y, Hatch D M Physics and Chemistry of Minerals 17 (1991) 591-603 Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 I. A high temperature X-ray diffraction study of the order parameter and transition mechanism Sample: T = 450 K _database_code_amcsd 0007508 CELL PARAMETERS: 7.0706 8.7416 6.5751 90.000 113.768 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 371.928 Density (g/cm3): 3.500 MAX. ABS. INTENSITY / VOLUME**2: 16.12600582 RIR: 1.500 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 17.90 22.95 4.9566 0 1 1 4 20.32 1.29 4.3708 0 2 0 2 27.47 100.00 3.2474 -2 1 1 4 27.57 2.96 3.2355 2 0 0 2 29.69 71.90 3.0087 0 0 2 2 31.40 6.30 2.8491 -2 0 2 2 34.18 1.31 2.6235 -1 2 2 4 34.19 62.27 2.6226 0 3 1 4 34.49 45.42 2.6005 2 2 0 4 37.69 3.89 2.3868 -2 2 2 4 37.92 4.43 2.3727 2 1 1 4 39.27 17.29 2.2943 1 3 1 4 39.65 10.64 2.2731 -3 1 1 4 40.28 4.27 2.2388 -2 3 1 4 41.31 2.39 2.1854 0 4 0 2 42.74 9.43 2.1156 -1 1 3 4 43.21 4.16 2.0938 1 2 2 4 43.69 16.78 2.0719 -2 1 3 4 43.72 9.51 2.0705 1 4 0 4 45.68 2.18 1.9860 -3 2 2 4 46.45 6.81 1.9550 0 1 3 4 48.36 1.18 1.8820 2 3 1 4 48.95 3.14 1.8608 2 0 2 2 50.39 9.66 1.8110 2 4 0 4 51.51 1.26 1.7740 3 1 1 4 51.70 1.36 1.7682 0 4 2 4 52.31 12.45 1.7488 -4 0 2 2 52.79 12.68 1.7340 -2 4 2 4 53.23 2.62 1.7209 -2 3 3 4 53.43 3.69 1.7150 -4 1 1 4 53.52 17.85 1.7121 2 2 2 4 54.93 1.34 1.6714 -1 5 1 4 55.63 23.44 1.6522 0 3 3 4 56.92 4.30 1.6177 4 0 0 2 59.07 13.23 1.5638 -2 5 1 4 60.27 6.88 1.5355 -2 2 4 4 61.66 4.95 1.5044 0 0 4 2 61.87 16.94 1.4996 -4 3 1 4 62.46 1.08 1.4869 1 3 3 4 63.89 2.20 1.4569 0 6 0 2 64.67 4.48 1.4413 2 1 3 4 65.45 7.52 1.4261 2 5 1 4 65.53 11.10 1.4246 -4 0 4 2 65.93 2.18 1.4168 2 4 2 4 66.07 6.98 1.4142 -4 3 3 4 69.53 8.81 1.3521 -2 5 3 4 71.99 2.79 1.3117 -2 4 4 4 72.02 6.38 1.3113 0 6 2 4 72.76 1.06 1.2997 -2 1 5 4 74.06 7.63 1.2800 4 3 1 4 77.43 3.95 1.2326 4 0 2 2 78.41 1.07 1.2196 -3 6 2 4 81.20 1.13 1.1846 -3 3 5 4 84.14 1.83 1.1506 2 2 4 4 85.57 3.01 1.1350 -4 3 5 4 86.88 1.42 1.1212 2 5 3 4 87.05 1.41 1.1194 -4 -6 2 4 87.58 2.81 1.1140 2 7 1 4 87.75 4.31 1.1123 0 3 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.