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 1008049 _database_code_amcsd 0015991 CELL PARAMETERS: 5.5943 7.1297 12.4840 95.000 95.426 109.023 SPACE GROUP: A-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 464.934 Density (g/cm3): 4.335 MAX. ABS. INTENSITY / VOLUME**2: 10.02823842 RIR: 0.753 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.37 6.70 6.1650 0 0 2 2 16.91 10.78 5.2435 1 0 0 2 20.76 74.36 4.2795 -1 0 2 2 23.67 8.52 3.7593 1 0 2 2 26.34 100.00 3.3830 -1 2 0 2 26.66 10.59 3.3436 0 2 0 2 28.73 16.54 3.1069 0 -2 2 2 28.97 4.15 3.0825 0 0 4 2 29.57 77.11 3.0205 1 -2 2 2 30.68 16.59 2.9139 -1 2 2 2 31.69 95.47 2.8233 -1 0 4 2 32.01 46.91 2.7959 0 2 2 2 34.20 64.72 2.6218 2 0 0 2 35.41 10.02 2.5348 -2 0 2 2 35.66 52.75 2.5176 1 0 4 2 35.69 1.97 2.5154 -2 2 0 2 36.41 43.91 2.4674 1 2 0 2 37.10 2.06 2.4230 -1 -2 2 2 37.11 31.67 2.4227 0 -2 4 2 38.22 11.06 2.3546 -2 2 2 2 38.67 1.34 2.3284 1 -2 4 2 39.05 9.80 2.3066 2 0 2 2 39.09 9.06 2.3041 2 -2 2 2 40.42 2.45 2.2317 -1 2 4 2 40.52 17.27 2.2264 -2 -1 1 2 40.55 18.14 2.2249 0 1 5 2 40.72 18.26 2.2156 2 -1 3 2 41.07 16.25 2.1980 -1 -1 5 2 41.46 2.66 2.1780 1 2 2 2 42.09 16.63 2.1469 0 3 1 2 42.24 2.76 2.1397 -2 0 4 2 42.30 24.81 2.1368 0 2 4 2 42.79 14.19 2.1133 1 -3 3 2 44.07 1.76 2.0550 0 0 6 2 45.24 3.67 2.0043 -1 0 6 2 47.35 10.68 1.9199 2 -2 4 2 49.04 2.26 1.8577 0 -2 6 2 50.84 1.06 1.7961 1 2 4 2 51.01 3.54 1.7905 1 -2 6 2 51.34 1.28 1.7798 -3 2 2 2 52.34 1.18 1.7478 3 0 0 2 52.35 2.57 1.7478 1 -4 2 2 52.52 30.99 1.7423 -3 0 2 2 52.90 28.64 1.7308 -2 0 6 2 53.12 38.05 1.7241 -1 2 6 2 53.41 39.28 1.7154 3 -2 2 2 54.23 1.13 1.6915 -2 4 0 2 54.92 2.16 1.6718 0 4 0 2 55.09 17.58 1.6672 0 -4 2 2 55.09 37.39 1.6670 -1 4 2 2 55.14 29.15 1.6657 -2 -2 4 2 55.33 2.21 1.6604 0 2 6 2 55.74 37.69 1.6492 2 -4 2 2 56.58 4.19 1.6267 3 0 2 2 57.08 4.07 1.6135 -3 0 4 2 58.91 9.88 1.5678 2 -2 6 2 59.03 1.08 1.5647 0 4 2 2 60.03 17.78 1.5413 0 0 8 2 60.34 1.67 1.5339 -1 0 8 2 60.79 1.04 1.5237 2 0 6 2 62.63 2.87 1.4833 -3 4 0 2 63.18 4.16 1.4716 1 2 6 2 63.43 2.01 1.4665 -1 -4 2 2 63.89 2.24 1.4570 -2 4 4 2 64.09 30.33 1.4529 2 2 4 2 64.63 5.60 1.4420 -3 4 2 2 64.65 8.79 1.4418 3 0 4 2 65.47 23.55 1.4256 1 -2 8 2 66.20 2.71 1.4116 -2 0 8 2 66.22 13.92 1.4113 -3 2 6 2 66.38 11.71 1.4082 -1 -2 8 2 66.46 8.79 1.4067 1 -4 6 2 66.92 17.69 1.3982 -1 -4 4 2 67.67 1.78 1.3846 0 -4 6 2 67.83 12.42 1.3817 -4 2 2 2 68.27 6.93 1.3739 1 4 2 2 68.44 9.61 1.3709 3 2 0 2 69.54 1.76 1.3518 -4 1 3 2 69.80 1.10 1.3474 -3 1 7 2 70.43 1.08 1.3368 3 -4 4 2 70.46 1.81 1.3364 -3 4 4 2 70.54 1.56 1.3351 -2 3 7 2 70.60 1.12 1.3342 2 -4 6 2 70.91 1.27 1.3290 4 -3 1 2 71.51 1.42 1.3194 3 -2 6 2 72.09 1.05 1.3102 -4 2 4 2 72.83 1.33 1.2987 -2 5 3 2 73.44 1.20 1.2893 3 -5 1 2 74.09 2.07 1.2797 -1 -4 6 2 74.10 6.90 1.2795 -2 4 6 2 75.53 4.12 1.2588 2 0 8 2 75.61 2.09 1.2577 -4 4 0 2 75.93 1.81 1.2531 3 0 6 2 76.20 1.19 1.2495 4 0 2 2 76.23 1.38 1.2489 1 4 4 2 76.36 1.13 1.2472 -2 -4 2 2 77.35 2.10 1.2337 2 4 0 2 77.99 2.95 1.2252 1 2 8 2 78.01 3.48 1.2249 4 -4 2 2 78.08 2.10 1.2239 0 4 6 2 79.05 1.45 1.2114 0 -4 8 2 79.71 1.61 1.2030 3 -4 6 2 81.70 1.62 1.1786 -2 6 0 2 81.81 7.63 1.1773 -4 4 4 2 81.83 3.94 1.1770 -4 0 6 2 81.98 1.13 1.1753 1 -6 2 2 84.90 1.81 1.1422 -2 6 2 2 86.13 1.11 1.1291 2 -6 4 2 86.26 1.19 1.1277 -3 6 0 2 86.90 3.41 1.1209 -2 2 10 2 87.22 1.39 1.1177 3 -6 2 2 87.66 2.98 1.1132 -4 -2 2 2 87.70 2.36 1.1128 -3 -2 8 2 87.73 5.68 1.1125 0 2 10 2 88.20 6.56 1.1078 4 -2 6 2 89.09 1.52 1.0990 -2 -2 10 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.