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 1000129 _database_code_amcsd 0013688 CELL PARAMETERS: 13.7168 5.6054 4.9329 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 379.282 Density (g/cm3): 4.540 MAX. ABS. INTENSITY / VOLUME**2: 44.08728412 RIR: 3.162 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.91 5.83 6.8584 2 0 0 2 17.09 7.31 5.1889 1 1 0 4 19.12 4.13 4.6419 1 0 1 4 20.46 10.87 4.3402 2 1 0 4 22.20 36.33 4.0046 2 0 1 4 24.03 40.90 3.7031 0 1 1 4 24.91 100.00 3.5752 1 1 1 4 25.13 42.74 3.5431 3 1 0 4 25.98 26.75 3.4292 4 0 0 2 26.58 1.75 3.3533 3 0 1 4 27.37 1.07 3.2585 2 1 1 4 30.56 8.11 2.9252 4 1 0 4 31.08 12.61 2.8777 3 1 1 4 31.78 29.24 2.8157 4 0 1 4 31.93 2.76 2.8027 0 2 0 2 32.61 27.41 2.7460 1 2 0 4 35.68 6.49 2.5161 4 1 1 4 36.43 14.04 2.4664 0 0 2 2 36.46 1.20 2.4641 5 1 0 4 37.48 17.35 2.3993 1 2 1 4 37.64 1.93 2.3895 3 2 0 4 38.80 7.68 2.3209 2 0 2 4 39.23 19.66 2.2962 2 2 1 4 39.41 22.44 2.2861 6 0 0 2 40.50 7.13 2.2276 1 1 2 4 40.94 26.14 2.2044 5 1 1 4 41.60 8.83 2.1708 3 0 2 4 42.01 47.21 2.1505 3 2 1 4 42.14 12.04 2.1444 2 1 2 4 42.71 3.26 2.1168 6 1 0 4 43.64 1.93 2.0742 6 0 1 4 44.77 18.54 2.0243 3 1 2 4 45.29 18.46 2.0023 4 0 2 4 45.67 13.56 1.9864 4 2 1 4 46.31 10.14 1.9605 5 2 0 4 46.69 4.27 1.9453 6 1 1 4 48.26 6.87 1.8856 4 1 2 4 49.21 1.35 1.8516 0 2 2 4 49.26 5.59 1.8498 7 1 0 4 49.69 10.89 1.8349 1 2 2 4 49.71 1.02 1.8342 5 0 2 4 50.07 4.39 1.8219 5 2 1 4 50.63 5.32 1.8028 2 3 0 4 52.36 10.88 1.7473 0 3 1 4 52.49 2.57 1.7432 5 1 2 4 52.86 1.40 1.7320 7 1 1 4 53.39 2.09 1.7162 3 2 2 4 54.75 2.83 1.6767 6 0 2 4 56.05 5.79 1.6407 4 3 0 4 56.09 1.83 1.6396 8 1 0 4 56.48 2.21 1.6292 4 2 2 4 56.85 7.04 1.6196 8 0 1 4 57.65 3.43 1.5990 2 0 3 4 58.92 8.85 1.5675 1 1 3 4 59.36 6.28 1.5569 4 3 1 4 60.18 1.12 1.5376 2 1 3 4 60.31 4.20 1.5347 5 2 2 4 60.33 1.49 1.5343 7 0 2 4 60.64 13.34 1.5271 7 2 1 4 62.25 1.25 1.4915 3 1 3 4 62.66 1.60 1.4827 4 0 3 4 62.79 7.10 1.4798 7 1 2 4 63.23 2.36 1.4707 9 1 0 4 63.97 6.31 1.4554 2 3 2 4 65.07 2.80 1.4334 4 1 3 4 65.85 2.93 1.4182 0 2 3 4 66.25 1.51 1.4107 1 2 3 4 66.32 1.05 1.4094 9 1 1 4 66.70 3.74 1.4023 8 2 1 4 66.75 2.44 1.4014 0 4 0 2 67.14 3.57 1.3941 1 4 0 4 67.46 2.71 1.3883 6 3 1 4 68.39 1.41 1.3717 10 0 0 2 68.62 5.11 1.3677 5 1 3 4 68.71 5.09 1.3661 4 3 2 4 68.75 4.13 1.3654 8 1 2 4 69.38 4.47 1.3546 3 2 3 4 69.90 1.18 1.3458 7 2 2 4 71.30 1.46 1.3227 2 4 1 4 73.20 2.52 1.2930 3 4 1 4 73.25 4.64 1.2922 9 2 1 4 75.21 3.45 1.2633 8 3 0 4 75.22 2.05 1.2632 9 1 2 4 75.83 2.45 1.2546 4 4 1 4 76.30 1.96 1.2480 5 4 0 4 77.30 2.77 1.2344 0 3 3 4 77.70 1.59 1.2289 7 1 3 4 78.78 1.09 1.2149 2 3 3 4 78.87 2.27 1.2136 1 4 2 4 79.59 1.18 1.2044 0 1 4 4 79.96 1.07 1.1998 1 1 4 4 80.05 2.21 1.1988 10 0 2 4 81.02 2.12 1.1868 8 0 3 4 81.06 1.54 1.1863 2 1 4 4 81.44 3.26 1.1818 11 1 1 4 82.89 2.78 1.1647 3 1 4 4 83.18 2.82 1.1614 4 3 3 4 84.29 2.31 1.1489 7 2 3 4 84.36 2.22 1.1481 4 4 2 4 84.82 1.33 1.1431 12 0 0 2 85.17 2.01 1.1393 11 2 0 4 85.44 1.03 1.1364 4 1 4 4 86.51 1.26 1.1250 1 2 4 4 86.57 4.57 1.1244 8 3 2 4 87.63 1.97 1.1135 5 4 2 4 87.92 1.36 1.1106 7 4 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.