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 = 430 K _database_code_amcsd 0007506 CELL PARAMETERS: 7.0715 8.7365 6.5717 90.000 113.788 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 371.509 Density (g/cm3): 3.504 MAX. ABS. INTENSITY / VOLUME**2: 16.13820055 RIR: 1.500 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 17.91 23.07 4.9534 0 1 1 4 20.33 1.31 4.3682 0 2 0 2 27.47 100.00 3.2474 -2 1 1 4 27.57 3.12 3.2354 2 0 0 2 29.71 72.43 3.0067 0 0 2 2 31.40 6.45 2.8488 -2 0 2 2 34.20 1.35 2.6221 -1 2 2 4 34.21 62.64 2.6210 0 3 1 4 34.50 45.45 2.5999 2 2 0 4 37.70 3.85 2.3862 -2 2 2 4 37.93 4.39 2.3719 2 1 1 4 39.29 17.37 2.2930 1 3 1 4 39.65 10.78 2.2733 -3 1 1 4 40.30 4.42 2.2381 -2 3 1 4 41.34 2.43 2.1841 0 4 0 2 42.77 9.55 2.1144 -1 1 3 4 43.23 4.21 2.0926 1 2 2 4 43.71 16.89 2.0711 -2 1 3 4 43.74 9.78 2.0694 1 4 0 4 45.69 2.15 1.9858 -3 2 2 4 46.48 6.96 1.9537 0 1 3 4 48.38 1.22 1.8812 2 3 1 4 48.97 3.18 1.8599 2 0 2 2 50.41 9.68 1.8102 2 4 0 4 51.53 1.29 1.7736 3 1 1 4 51.73 1.41 1.7671 0 4 2 4 52.31 12.48 1.7490 -4 0 2 2 52.82 12.73 1.7333 -2 4 2 4 53.25 2.70 1.7202 -2 3 3 4 53.42 3.56 1.7151 -4 1 1 4 53.55 18.12 1.7113 2 2 2 4 54.97 1.32 1.6705 -1 5 1 4 55.67 23.88 1.6511 0 3 3 4 56.92 4.28 1.6177 4 0 0 2 59.10 13.41 1.5631 -2 5 1 4 60.31 6.95 1.5347 -2 2 4 4 61.70 5.03 1.5033 0 0 4 2 61.88 17.13 1.4994 -4 3 1 4 62.50 1.12 1.4860 1 3 3 4 63.94 2.26 1.4561 0 6 0 2 64.71 4.53 1.4405 2 1 3 4 65.48 7.64 1.4254 2 5 1 4 65.53 11.25 1.4244 -4 0 4 2 65.97 2.22 1.4161 2 4 2 4 66.08 7.03 1.4140 -4 3 3 4 69.57 9.01 1.3514 -2 5 3 4 72.03 2.84 1.3111 -2 4 4 4 72.07 6.54 1.3105 0 6 2 4 72.81 1.08 1.2990 -2 1 5 4 74.09 7.77 1.2797 4 3 1 4 77.46 4.03 1.2322 4 0 2 2 78.45 1.06 1.2191 -3 6 2 4 81.24 1.14 1.1841 -3 3 5 4 84.20 1.89 1.1499 2 2 4 4 85.60 3.05 1.1346 -4 3 5 4 86.94 1.47 1.1206 2 5 3 4 87.09 1.43 1.1190 -4 -6 2 4 87.64 2.91 1.1134 2 7 1 4 87.82 4.49 1.1116 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.