O7 Ti4 Hodeau J, Marezio M Journal of Solid State Chemistry 29 (1979) 47-62 Structural aspects of the metal-insulator transition in (Ti0.9975V0.0025)4O7 _cod_database_code 1008048 _database_code_amcsd 0015990 CELL PARAMETERS: 5.5942 7.1216 12.4600 95.050 95.190 108.760 SPACE GROUP: A-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 464.479 Density (g/cm3): 4.339 MAX. ABS. INTENSITY / VOLUME**2: 10.67043248 RIR: 0.801 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.39 6.61 6.1564 0 0 2 2 16.87 9.97 5.2548 1 0 0 2 20.80 68.82 4.2712 -1 0 2 2 23.60 8.20 3.7693 1 0 2 2 26.40 100.00 3.3755 -1 2 0 2 26.65 11.09 3.3455 0 2 0 2 28.74 14.42 3.1058 0 -2 2 2 29.01 4.54 3.0782 0 0 4 2 29.61 68.18 3.0168 1 -2 2 2 30.77 14.00 2.9059 -1 2 2 2 31.79 90.32 2.8152 -1 0 4 2 31.99 42.72 2.7974 0 2 2 2 34.12 60.75 2.6274 2 0 0 2 35.42 8.75 2.5345 -2 0 2 2 35.61 49.64 2.5212 1 0 4 2 35.76 2.03 2.5109 -2 2 0 2 36.31 41.12 2.4742 1 2 0 2 37.05 1.59 2.4261 -1 -2 2 2 37.15 32.12 2.4199 0 -2 4 2 38.35 10.06 2.3473 -2 2 2 2 38.70 1.37 2.3265 1 -2 4 2 38.93 8.24 2.3137 2 0 2 2 39.11 9.03 2.3032 2 -2 2 2 40.42 16.02 2.2317 -2 -1 1 2 40.53 2.82 2.2258 -1 2 4 2 40.58 17.71 2.2233 0 1 5 2 40.66 16.78 2.2191 2 -1 3 2 41.15 15.15 2.1936 -1 -1 5 2 41.33 2.00 2.1844 1 2 2 2 42.06 15.45 2.1483 0 3 1 2 42.30 23.77 2.1369 0 2 4 2 42.32 2.75 2.1356 -2 0 4 2 42.84 13.76 2.1107 1 -3 3 2 44.13 2.03 2.0521 0 0 6 2 45.37 3.07 1.9987 -1 0 6 2 47.34 11.59 1.9203 2 -2 4 2 49.11 1.60 1.8550 0 -2 6 2 50.71 1.34 1.8002 1 2 4 2 51.05 3.10 1.7891 1 -2 6 2 51.45 1.21 1.7762 -3 2 2 2 52.22 1.18 1.7516 3 0 0 2 52.41 2.32 1.7459 1 -4 2 2 52.48 28.84 1.7435 -3 0 2 2 53.05 26.92 1.7262 -2 0 6 2 53.26 35.43 1.7199 -1 2 6 2 53.39 36.66 1.7161 3 -2 2 2 54.89 2.71 1.6728 0 4 0 2 55.07 15.76 1.6675 0 -4 2 2 55.11 27.34 1.6665 -2 -2 4 2 55.16 36.15 1.6650 -1 4 2 2 55.35 1.68 1.6598 0 2 6 2 55.84 34.88 1.6464 2 -4 2 2 56.39 4.26 1.6315 3 0 2 2 57.13 3.92 1.6122 -3 0 4 2 58.89 8.66 1.5683 2 -2 6 2 60.12 15.63 1.5391 0 0 8 2 60.52 1.79 1.5299 -1 0 8 2 62.78 2.10 1.4800 -3 4 0 2 63.08 3.76 1.4739 1 2 6 2 63.33 1.67 1.4686 -1 -4 2 2 63.85 28.57 1.4577 2 2 4 2 64.09 1.91 1.4529 -2 4 4 2 64.43 9.10 1.4461 3 0 4 2 64.85 5.85 1.4379 -3 4 2 2 65.53 22.95 1.4245 1 -2 8 2 66.42 2.47 1.4076 -2 0 8 2 66.47 12.75 1.4065 -3 2 6 2 66.52 10.71 1.4056 -1 -2 8 2 66.55 7.58 1.4052 1 -4 6 2 66.88 17.57 1.3990 -1 -4 4 2 67.73 1.57 1.3835 0 -4 6 2 67.91 12.38 1.3803 -4 2 2 2 68.10 6.49 1.3769 1 4 2 2 68.18 9.24 1.3753 3 2 0 2 69.59 1.50 1.3510 -4 1 3 2 70.04 1.19 1.3433 -3 1 7 2 70.67 1.08 1.3329 2 -4 6 2 70.73 1.38 1.3320 -3 4 4 2 70.79 1.34 1.3309 -2 3 7 2 70.96 1.20 1.3283 4 -3 1 2 71.42 1.47 1.3208 3 -2 6 2 73.01 1.27 1.2958 -2 5 3 2 73.62 1.11 1.2866 3 -5 1 2 74.11 1.69 1.2794 -1 -4 6 2 74.34 6.77 1.2760 -2 4 6 2 75.40 3.92 1.2606 2 0 8 2 75.70 1.45 1.2564 3 0 6 2 75.77 1.73 1.2554 -4 4 0 2 75.94 1.08 1.2530 4 0 2 2 76.05 1.35 1.2514 1 4 4 2 77.10 2.23 1.2371 2 4 0 2 77.90 2.78 1.2264 1 2 8 2 78.06 1.96 1.2243 0 4 6 2 78.10 3.68 1.2236 4 -4 2 2 79.16 1.53 1.2100 0 -4 8 2 79.76 1.60 1.2024 3 -4 6 2 81.86 1.32 1.1767 -2 6 0 2 81.95 3.71 1.1757 -4 0 6 2 82.05 1.24 1.1745 1 -6 2 2 82.12 6.89 1.1737 -4 4 4 2 85.08 2.00 1.1402 -2 6 2 2 86.50 1.01 1.1252 -3 6 0 2 87.23 3.30 1.1176 -2 2 10 2 87.40 2.75 1.1158 -4 -2 2 2 87.42 1.77 1.1156 3 -6 2 2 87.81 2.04 1.1117 -3 -2 8 2 87.82 5.45 1.1116 0 2 10 2 88.02 5.92 1.1095 4 -2 6 2 89.32 1.65 1.0968 -2 -2 10 2 89.85 1.92 1.0917 -4 -2 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.