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 = 700 K _database_code_amcsd 0007511 CELL PARAMETERS: 7.0726 8.7558 6.5859 90.000 113.699 90.000 SPACE GROUP: A2/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 373.447 Density (g/cm3): 3.486 MAX. ABS. INTENSITY / VOLUME**2: 15.66584532 RIR: 1.463 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 17.86 23.23 4.9665 0 1 1 4 20.28 1.30 4.3779 0 2 0 2 25.97 1.02 3.4306 1 1 1 4 27.45 100.00 3.2487 -2 1 1 4 27.55 3.09 3.2381 2 0 0 2 29.63 72.98 3.0153 0 0 2 2 31.38 6.27 2.8510 -2 0 2 2 34.12 1.65 2.6276 -1 2 2 4 34.13 61.56 2.6271 0 3 1 4 34.45 44.21 2.6034 2 2 0 4 37.65 3.91 2.3891 -2 2 2 4 37.86 4.29 2.3764 2 1 1 4 39.20 16.05 2.2983 1 3 1 4 39.63 10.26 2.2740 -3 1 1 4 40.24 4.48 2.2411 -2 3 1 4 41.24 2.14 2.1890 0 4 0 2 42.66 8.91 2.1194 -1 1 3 4 43.12 4.06 2.0981 1 2 2 4 43.63 16.76 2.0744 -2 1 3 4 43.65 9.31 2.0737 1 4 0 4 45.66 2.35 1.9871 -3 2 2 4 46.34 6.78 1.9592 0 1 3 4 48.28 1.01 1.8850 2 3 1 4 48.85 2.84 1.8644 2 0 2 2 50.32 8.97 1.8135 2 4 0 4 51.44 1.17 1.7765 3 1 1 4 51.60 1.43 1.7714 0 4 2 4 52.30 11.78 1.7492 -4 0 2 2 52.72 12.02 1.7362 -2 4 2 4 53.15 2.53 1.7233 -2 3 3 4 53.40 3.47 1.7157 -4 1 1 4 53.41 17.04 1.7153 2 2 2 4 55.51 21.93 1.6555 0 3 3 4 56.87 3.95 1.6190 4 0 0 2 58.98 12.21 1.5659 -2 5 1 4 60.17 6.19 1.5378 -2 2 4 4 61.51 4.38 1.5076 0 0 4 2 61.82 15.66 1.5007 -4 3 1 4 62.32 1.05 1.4899 1 3 3 4 63.78 2.05 1.4593 0 6 0 2 64.52 3.92 1.4443 2 1 3 4 65.33 6.98 1.4284 2 5 1 4 65.48 10.22 1.4255 -4 0 4 2 65.80 1.97 1.4193 2 4 2 4 66.02 6.47 1.4151 -4 3 3 4 69.41 7.96 1.3540 -2 5 3 4 71.86 2.41 1.3138 -2 4 4 4 71.87 5.76 1.3136 0 6 2 4 73.95 6.95 1.2817 4 3 1 4 77.29 3.46 1.2345 4 0 2 2 83.92 1.56 1.1530 2 2 4 4 85.46 2.51 1.1362 -4 3 5 4 86.67 1.18 1.1234 2 5 3 4 86.94 1.20 1.1206 -4 -6 2 4 87.40 2.41 1.1158 2 7 1 4 87.52 3.73 1.1147 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.