Ba2 F6 O Ti Crosnier M, Fourquet J Journal of Solid State Chemistry 99 (1992) 355-363 Synthesis and crystal structure of a new acentric oxyfluoride: Ba2TiOF6 _cod_database_code 1000341 _database_code_amcsd 0013740 CELL PARAMETERS: 11.4460 9.3040 7.2520 90.000 126.670 90.000 SPACE GROUP: Cc X-RAY WAVELENGTH: 1.541838 Cell Volume: 619.446 Density (g/cm3): 4.851 MAX. ABS. INTENSITY / VOLUME**2: 32.34467528 RIR: 2.171 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 13.55 9.88 6.5349 1 1 0 2 15.50 14.45 5.7161 -1 1 1 2 19.34 2.50 4.5904 2 0 0 1 24.43 84.47 3.6433 1 1 1 2 24.50 100.00 3.6330 0 2 1 2 24.58 36.66 3.6223 -2 0 2 1 24.95 65.43 3.5694 -2 2 1 2 25.31 89.77 3.5182 -3 1 1 2 27.29 24.32 3.2674 2 2 0 2 27.77 22.89 3.2124 -1 1 2 2 28.56 43.15 3.1257 -3 1 2 2 30.42 34.97 2.9382 1 3 0 2 30.74 19.61 2.9084 0 0 2 1 30.76 45.10 2.9070 3 1 0 2 31.30 22.34 2.8580 -2 2 2 2 31.38 13.59 2.8511 -1 3 1 2 32.16 3.47 2.7829 -4 0 2 1 36.43 5.03 2.4661 0 2 2 2 36.81 16.40 2.4415 1 3 1 2 36.84 1.13 2.4401 2 2 1 2 37.43 8.70 2.4028 -3 3 1 2 37.67 8.35 2.3882 -4 2 2 2 37.75 27.63 2.3828 -4 2 1 2 38.52 19.65 2.3374 -3 1 3 2 38.71 13.38 2.3260 0 4 0 2 38.88 28.54 2.3164 1 1 2 2 39.20 6.18 2.2983 -1 3 2 2 39.25 14.51 2.2952 4 0 0 1 39.78 19.58 2.2659 -3 3 2 2 40.62 12.75 2.2210 -5 1 2 2 41.45 21.16 2.1783 3 3 0 2 41.83 22.78 2.1597 0 4 1 2 41.89 14.17 2.1567 3 1 1 2 42.10 6.12 2.1461 -2 4 1 2 42.63 16.41 2.1209 -1 1 3 2 42.95 36.12 2.1060 -2 2 3 2 42.99 9.05 2.1040 -5 1 1 2 43.62 13.16 2.0748 2 4 0 2 43.76 15.78 2.0688 -4 2 3 2 43.99 8.98 2.0583 4 2 0 2 44.25 24.05 2.0469 -5 1 3 2 45.84 6.87 1.9797 2 0 2 1 46.39 20.83 1.9572 -2 4 2 2 47.73 6.19 1.9054 -3 3 3 2 47.87 16.43 1.9002 -6 0 2 1 48.04 33.58 1.8939 1 3 2 2 49.52 16.87 1.8407 -5 3 2 2 50.01 9.96 1.8237 1 5 0 2 50.07 1.71 1.8216 2 2 2 2 50.22 1.53 1.8165 0 4 2 2 50.38 12.97 1.8111 -4 0 4 1 50.54 4.08 1.8060 2 4 1 2 50.61 2.86 1.8036 3 3 1 2 50.68 4.56 1.8014 5 1 0 2 51.18 4.81 1.7847 -4 4 2 2 51.25 2.28 1.7825 -1 3 3 2 51.25 5.60 1.7824 -4 4 1 2 51.56 5.21 1.7725 -5 3 1 2 51.95 2.24 1.7600 -3 1 4 2 51.98 1.14 1.7591 -6 2 2 2 52.67 1.49 1.7379 -5 3 3 2 52.89 5.08 1.7310 -5 1 4 2 53.15 5.97 1.7233 -6 2 3 2 53.55 3.12 1.7114 -2 0 4 1 54.49 7.51 1.6841 1 5 1 2 54.69 15.47 1.6782 4 2 1 2 54.81 9.29 1.6748 1 1 3 2 54.94 7.63 1.6712 -3 5 1 2 55.37 1.57 1.6593 -6 0 4 1 55.44 1.59 1.6573 -2 4 3 2 55.82 9.84 1.6469 -6 2 1 2 56.12 3.74 1.6390 -4 4 3 2 56.27 7.95 1.6348 -1 5 2 2 56.31 12.77 1.6337 4 4 0 2 56.72 1.46 1.6231 -3 5 2 2 57.37 3.08 1.6062 -2 2 4 2 58.01 1.94 1.5899 3 5 0 2 58.41 2.35 1.5800 5 3 0 2 58.91 5.81 1.5678 -1 1 4 2 59.11 1.85 1.5628 -6 2 4 2 59.57 2.41 1.5519 -3 3 4 2 59.62 2.64 1.5507 0 6 0 2 60.43 8.62 1.5319 -5 3 4 2 60.51 6.96 1.5301 6 0 0 1 61.47 2.07 1.5083 -7 1 4 2 61.51 1.11 1.5076 2 4 2 2 61.93 3.53 1.4983 0 6 1 2 62.14 1.80 1.4938 -2 6 1 2 62.20 1.73 1.4925 1 3 3 2 62.25 2.71 1.4915 5 1 1 2 62.35 2.75 1.4893 0 4 3 2 63.07 1.26 1.4740 -3 5 3 2 63.18 3.42 1.4716 -6 4 2 2 63.30 1.97 1.4691 2 6 0 2 63.50 3.33 1.4651 -7 1 1 2 64.22 2.68 1.4504 -6 4 3 2 64.69 2.77 1.4409 -7 3 3 2 65.09 2.84 1.4330 4 0 2 1 65.16 1.44 1.4317 -5 1 5 2 65.30 2.30 1.4290 -4 4 4 2 65.49 2.66 1.4253 3 5 1 2 65.59 1.15 1.4232 4 4 1 2 65.61 8.54 1.4230 2 2 3 2 66.01 3.34 1.4153 -1 3 4 2 66.03 3.10 1.4148 -1 5 3 2 66.61 1.93 1.4040 -6 4 1 2 67.25 6.62 1.3922 -5 5 3 2 67.29 5.20 1.3915 -8 0 4 1 67.48 2.31 1.3880 0 2 4 2 67.52 1.61 1.3872 -8 0 2 1 67.67 2.62 1.3845 -3 1 5 2 68.01 4.76 1.3785 -2 4 4 2 68.11 8.54 1.3767 -4 2 5 2 68.43 1.81 1.3711 -7 3 4 2 68.52 1.84 1.3695 4 2 2 2 68.58 2.90 1.3683 0 6 2 2 68.63 7.21 1.3675 -8 2 3 2 68.84 2.77 1.3638 2 6 1 2 69.38 7.05 1.3546 -4 6 2 2 69.44 2.46 1.3536 -4 6 1 2 69.67 5.47 1.3497 -7 1 5 2 70.34 1.35 1.3383 -7 3 1 2 70.89 1.69 1.3293 -8 2 2 2 71.93 1.02 1.3127 -5 3 5 2 72.27 5.70 1.3073 -1 7 1 2 72.29 3.86 1.3070 5 5 0 2 72.83 2.20 1.2987 7 1 0 2 72.99 1.30 1.2963 -2 6 3 2 73.34 4.16 1.2909 -3 5 4 2 73.57 2.38 1.2874 -4 6 3 2 73.74 1.60 1.2849 4 6 0 2 73.96 1.93 1.2815 -2 2 5 2 74.11 1.70 1.2793 -5 5 4 2 74.18 2.51 1.2783 6 4 0 2 74.34 1.42 1.2760 -3 3 5 2 75.44 1.75 1.2600 1 7 1 2 75.63 1.95 1.2574 2 4 3 2 75.72 3.44 1.2561 1 5 3 2 75.95 1.91 1.2529 6 2 1 2 76.72 3.69 1.2423 3 5 2 2 76.84 5.34 1.2406 -8 2 5 2 76.86 2.88 1.2403 5 1 2 2 76.89 3.23 1.2399 -1 1 5 2 76.95 1.02 1.2390 -1 7 2 2 77.34 2.06 1.2339 -3 7 2 2 77.40 1.56 1.2330 0 4 4 2 77.99 2.18 1.2252 -4 4 5 2 78.32 2.33 1.2208 2 6 2 2 78.38 3.18 1.2200 4 4 2 2 78.45 2.47 1.2191 3 7 0 2 78.62 1.47 1.2169 -7 -5 2 2 78.82 2.17 1.2143 1 3 4 2 78.94 1.19 1.2128 -6 4 5 2 79.08 2.75 1.2110 0 6 3 2 79.32 5.54 1.2080 7 3 0 2 79.83 1.31 1.2014 -6 6 2 2 80.28 4.51 1.1958 2 0 4 1 80.42 1.55 1.1941 -8 -4 4 2 80.77 1.83 1.1898 -6 6 3 2 81.49 1.56 1.1811 -7 -5 4 2 81.76 1.71 1.1779 -4 6 4 2 82.91 3.77 1.1644 -3 7 3 2 82.97 1.15 1.1638 -6 6 1 2 83.25 2.45 1.1605 5 3 2 2 83.60 1.24 1.1566 -2 4 5 2 85.10 1.45 1.1400 3 7 1 2 85.17 2.11 1.1393 4 2 3 2 85.53 1.36 1.1354 6 4 1 2 85.60 1.24 1.1346 -1 7 3 2 85.76 2.20 1.1330 7 1 1 2 85.85 1.65 1.1320 -5 -7 1 2 86.17 2.94 1.1286 0 2 5 2 86.28 3.76 1.1274 2 8 0 2 88.97 1.22 1.1001 -7 -5 5 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.