BaAlF5 Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M Journal of Solid State Chemistry 89 (1990) 282-291 Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron powder diffraction: a model for the alpha - beta - gamma transitions _cod_database_code 1000131 _database_code_amcsd 0013690 CELL PARAMETERS: 5.2584 9.7298 7.3701 90.000 90.875 90.000 SPACE GROUP: P2_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 377.034 Density (g/cm3): 4.567 MAX. ABS. INTENSITY / VOLUME**2: 31.65749259 RIR: 2.257 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.08 3.46 5.8745 0 1 1 2 18.24 10.27 4.8649 0 2 0 1 20.60 9.94 4.3113 -1 0 1 2 20.90 15.12 4.2495 1 0 1 2 21.89 21.50 4.0600 0 2 1 2 22.56 43.92 3.9417 -1 1 1 2 22.84 28.93 3.8943 1 1 1 2 24.94 100.00 3.5708 1 2 0 2 25.86 84.23 3.4458 0 1 2 2 27.65 24.56 3.2266 -1 2 1 2 27.88 29.24 3.2004 1 2 1 2 29.39 2.30 3.0393 -1 0 2 2 29.82 1.37 2.9960 1 0 2 2 30.10 40.47 2.9685 0 3 1 2 30.43 3.90 2.9372 0 2 2 2 30.82 25.87 2.9011 -1 1 2 2 31.24 27.35 2.8633 1 1 2 2 34.11 28.93 2.6289 2 0 0 2 34.61 1.42 2.5918 -1 3 1 2 34.80 1.23 2.5782 1 3 1 2 36.92 4.01 2.4345 0 3 2 2 36.95 10.53 2.4325 0 4 0 1 37.30 3.51 2.4105 -2 1 1 2 37.66 2.34 2.3888 2 1 1 2 37.77 9.03 2.3817 0 1 3 2 38.94 15.13 2.3128 2 2 0 2 38.99 23.93 2.3099 0 4 1 2 40.29 4.84 2.2387 -1 0 3 2 40.68 29.68 2.2177 -1 3 2 2 40.73 11.50 2.2152 -2 2 1 2 40.78 3.28 2.2126 1 0 3 2 40.88 23.79 2.2076 1 4 0 2 41.01 24.46 2.2007 1 3 2 2 41.06 29.52 2.1983 2 2 1 2 41.17 23.42 2.1927 0 2 3 2 41.39 8.30 2.1817 -1 1 3 2 41.87 13.52 2.1575 1 1 3 2 41.91 3.04 2.1557 -2 0 2 2 42.68 1.65 2.1185 -1 4 1 2 42.84 1.30 2.1111 1 4 1 2 42.97 35.93 2.1046 -2 1 2 2 43.60 30.49 2.0758 2 1 2 2 44.55 3.94 2.0337 -1 2 3 2 45.01 3.47 2.0141 1 2 3 2 45.97 10.89 1.9741 -2 3 1 2 46.27 6.04 1.9621 2 3 1 2 46.37 16.32 1.9582 0 3 3 2 48.38 5.24 1.8815 0 5 1 2 49.47 3.06 1.8424 -1 3 3 2 49.47 9.06 1.8423 0 0 4 2 49.89 2.19 1.8278 1 3 3 2 51.16 1.05 1.7854 2 4 0 2 51.53 7.94 1.7737 -1 5 1 2 51.66 5.96 1.7693 1 5 1 2 52.62 5.45 1.7393 -2 4 1 2 52.89 7.95 1.7311 2 4 1 2 52.98 3.18 1.7284 0 4 3 2 53.16 3.02 1.7229 0 2 4 2 53.23 3.20 1.7207 0 5 2 2 53.27 1.89 1.7195 -1 1 4 2 53.81 1.83 1.7037 1 1 4 2 53.96 1.92 1.6992 3 0 1 2 54.10 2.95 1.6953 -2 2 3 2 54.45 4.59 1.6851 -3 1 1 2 54.85 1.02 1.6739 3 1 1 2 54.89 1.59 1.6727 2 2 3 2 55.75 8.20 1.6489 3 2 0 2 55.81 1.30 1.6472 -1 4 3 2 55.92 5.12 1.6442 -1 2 4 2 56.12 4.51 1.6388 -1 5 2 2 56.20 1.21 1.6368 1 4 3 2 56.38 4.65 1.6319 1 5 2 2 56.44 5.20 1.6304 1 2 4 2 56.77 2.51 1.6216 0 6 0 1 57.06 1.41 1.6140 -3 2 1 2 57.45 4.10 1.6042 3 2 1 2 58.42 3.95 1.5796 -2 3 3 2 58.77 3.49 1.5712 -3 1 2 2 59.18 6.58 1.5613 2 3 3 2 59.52 3.39 1.5532 3 1 2 2 59.67 2.61 1.5496 1 6 0 2 60.39 2.68 1.5328 -2 5 1 2 60.64 1.17 1.5272 2 5 1 2 60.72 2.27 1.5253 0 5 3 2 60.97 5.72 1.5197 -2 0 4 2 61.05 4.57 1.5178 -1 6 1 2 61.17 6.75 1.5151 1 6 1 2 61.79 1.14 1.5015 -2 1 4 2 61.95 6.81 1.4980 2 0 4 2 63.32 2.98 1.4687 -1 5 3 2 63.68 5.48 1.4612 1 5 3 2 64.17 5.93 1.4514 -2 4 3 2 64.21 1.21 1.4505 -2 2 4 2 64.51 1.13 1.4445 -2 5 2 2 64.88 3.83 1.4372 2 4 3 2 65.29 4.97 1.4292 -3 3 2 2 65.66 4.08 1.4220 3 4 0 2 65.68 1.05 1.4217 -3 1 3 2 65.82 3.82 1.4190 -1 4 4 2 65.99 4.35 1.4156 3 3 2 2 66.26 1.35 1.4105 0 2 5 2 66.29 3.13 1.4100 1 4 4 2 66.30 2.86 1.4098 -1 1 5 2 66.73 2.58 1.4017 3 1 3 2 66.89 1.75 1.3989 1 1 5 2 67.91 4.81 1.3802 2 6 0 2 68.02 1.27 1.3782 -3 2 3 2 68.64 1.71 1.3674 -1 2 5 2 69.21 1.41 1.3574 1 2 5 2 70.14 1.99 1.3418 0 3 5 2 71.17 1.01 1.3248 -2 5 3 2 71.29 2.17 1.3229 -1 7 1 2 71.40 1.13 1.3211 1 7 1 2 71.82 5.97 1.3144 4 0 0 2 71.85 2.11 1.3139 2 5 3 2 71.89 2.83 1.3133 -1 6 3 2 72.23 3.23 1.3080 1 6 3 2 72.71 4.67 1.3005 0 7 2 2 73.74 2.72 1.2849 -3 5 1 2 73.88 1.33 1.2828 -2 1 5 2 74.07 1.16 1.2799 3 5 1 2 75.41 2.07 1.2605 0 4 5 2 77.07 1.73 1.2375 -3 2 4 2 77.22 1.49 1.2354 2 2 5 2 77.32 2.81 1.2340 -4 1 2 2 77.46 1.76 1.2323 -3 5 2 2 78.11 1.27 1.2235 3 5 2 2 78.20 2.45 1.2223 4 1 2 2 78.38 1.80 1.2200 3 2 4 2 78.49 3.41 1.2185 0 1 6 2 78.59 1.67 1.2173 0 6 4 2 78.67 1.66 1.2162 0 8 0 1 79.58 2.41 1.2046 -4 3 1 2 79.79 1.85 1.2019 -2 3 5 2 79.94 1.05 1.2001 -1 0 6 2 80.01 1.05 1.1992 4 3 1 2 80.88 1.22 1.1885 2 3 5 2 81.17 2.18 1.1849 1 8 0 2 81.51 1.17 1.1809 -1 7 3 2 82.02 2.28 1.1749 0 5 5 2 82.16 2.94 1.1731 3 6 1 2 82.59 3.26 1.1682 -2 7 2 2 83.02 2.97 1.1632 2 7 2 2 83.65 1.01 1.1560 -3 5 3 2 84.23 1.62 1.1496 -1 5 5 2 84.62 1.76 1.1452 3 5 3 2 85.09 3.18 1.1401 4 4 1 2 85.64 2.03 1.1342 -4 2 3 2 85.80 1.34 1.1325 -3 4 4 2 85.95 1.09 1.1309 2 4 5 2 86.14 1.28 1.1289 -3 1 5 2 86.46 1.64 1.1255 -1 3 6 2 87.09 1.45 1.1190 3 4 4 2 87.11 2.32 1.1188 1 3 6 2 88.09 1.08 1.1089 -2 6 4 2 88.60 1.47 1.1038 2 8 0 2 89.07 1.09 1.0992 2 1 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.