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 1000130 _database_code_amcsd 0013689 CELL PARAMETERS: 5.1517 19.5666 7.5567 90.000 92.426 90.000 SPACE GROUP: P2_1/n X-RAY WAVELENGTH: 1.541838 Cell Volume: 761.042 Density (g/cm3): 4.526 MAX. ABS. INTENSITY / VOLUME**2: 25.41514848 RIR: 1.829 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.82 1.62 5.9771 0 2 1 4 17.82 1.78 4.9777 1 1 0 4 17.97 2.84 4.9356 0 3 1 4 18.14 12.96 4.8916 0 4 0 2 19.49 2.18 4.5551 1 2 0 4 20.47 5.16 4.3392 -1 0 1 2 20.97 22.39 4.2362 -1 1 1 4 21.30 9.25 4.1714 1 0 1 2 21.65 21.32 4.1053 0 4 1 4 21.78 12.30 4.0797 1 1 1 4 22.00 1.69 4.0405 1 3 0 4 22.41 37.79 3.9665 -1 2 1 4 23.18 30.48 3.8372 1 2 1 4 24.64 40.70 3.6127 -1 3 1 4 25.11 66.79 3.5458 1 4 0 4 25.29 100.00 3.5219 0 2 2 4 25.34 62.55 3.5142 1 3 1 4 25.64 6.59 3.4743 0 5 1 4 27.30 8.06 3.2672 0 3 2 4 27.35 6.75 3.2611 0 6 0 2 27.48 5.29 3.2461 -1 4 1 4 28.11 6.15 3.1740 1 4 1 4 29.10 10.03 3.0689 -1 1 2 4 29.84 25.12 2.9938 0 6 1 4 30.18 22.42 2.9616 -1 2 2 4 30.30 1.79 2.9503 1 1 2 4 30.77 22.02 2.9061 -1 5 1 4 31.34 20.45 2.8545 1 2 2 4 31.34 9.25 2.8540 1 5 1 4 32.50 1.18 2.7547 1 6 0 4 32.97 1.34 2.7169 0 5 2 4 33.01 2.01 2.7138 1 3 2 4 34.19 1.87 2.6229 -1 4 2 4 34.21 10.27 2.6213 0 7 1 4 34.40 1.07 2.6069 -1 6 1 4 34.86 35.15 2.5735 2 0 0 2 35.23 2.45 2.5477 1 4 2 4 35.98 1.40 2.4961 0 1 3 4 36.41 5.88 2.4678 0 6 2 4 36.70 1.00 2.4486 -2 1 1 4 36.75 3.13 2.4458 0 8 0 2 36.94 4.52 2.4335 -1 5 2 4 37.57 1.50 2.3939 2 3 0 4 38.30 1.53 2.3499 -1 7 1 4 38.34 1.99 2.3479 0 3 3 4 38.70 25.36 2.3268 0 8 1 4 38.78 7.63 2.3221 1 7 1 4 39.02 5.02 2.3083 -2 3 1 4 39.17 8.44 2.2996 -1 0 3 2 39.46 6.03 2.2839 -1 1 3 4 39.57 39.86 2.2776 2 4 0 4 40.08 27.20 2.2496 -1 6 2 4 40.14 5.94 2.2464 0 7 2 4 40.29 5.51 2.2386 -1 2 3 4 40.30 10.63 2.2378 0 4 3 4 40.56 16.42 2.2240 1 0 3 2 40.84 19.65 2.2098 1 1 3 4 40.85 23.11 2.2091 1 8 0 4 40.96 6.41 2.2035 -2 4 1 4 40.99 20.69 2.2016 1 6 2 4 41.64 19.10 2.1687 -1 3 3 4 41.65 5.34 2.1687 1 2 3 4 41.86 14.51 2.1583 2 4 1 4 42.02 3.71 2.1502 2 5 0 4 42.42 2.50 2.1307 -1 8 1 4 42.69 17.19 2.1181 -2 2 2 4 42.86 1.61 2.1099 1 8 1 4 42.97 3.92 2.1050 1 3 3 4 43.31 16.16 2.0892 0 9 1 4 43.34 1.32 2.0875 -2 5 1 4 43.49 12.52 2.0811 -1 4 3 4 43.98 12.13 2.0587 -2 3 2 4 44.12 11.63 2.0526 0 8 2 4 44.20 9.66 2.0490 2 5 1 4 44.41 18.90 2.0399 2 2 2 4 44.76 5.91 2.0246 1 4 3 4 44.87 1.67 2.0202 2 6 0 4 45.53 2.74 1.9924 0 6 3 4 45.75 2.58 1.9833 -2 4 2 4 45.76 2.08 1.9826 -1 5 3 4 46.12 6.69 1.9680 -2 6 1 4 46.41 1.20 1.9567 0 10 0 2 46.94 4.93 1.9356 2 6 1 4 46.99 3.07 1.9336 1 5 3 4 47.94 1.17 1.8975 -2 5 2 4 48.03 1.80 1.8941 0 10 1 4 48.21 5.75 1.8875 0 0 4 2 48.45 3.25 1.8788 0 1 4 4 48.69 3.50 1.8703 0 7 3 4 49.25 1.56 1.8501 -2 7 1 4 50.03 4.18 1.8231 2 7 1 4 50.33 1.02 1.8131 0 3 4 4 50.51 1.63 1.8070 -2 2 3 4 50.53 2.87 1.8063 -2 6 2 4 51.21 4.25 1.7837 -1 10 1 4 51.29 1.01 1.7814 -1 9 2 4 51.46 2.37 1.7759 -1 7 3 4 51.59 2.71 1.7715 1 10 1 4 51.93 4.56 1.7609 0 4 4 4 52.04 3.79 1.7572 1 9 2 4 52.05 2.39 1.7571 2 6 2 4 52.10 3.52 1.7553 2 1 3 4 52.15 5.56 1.7540 0 8 3 4 52.59 2.11 1.7404 1 7 3 4 52.69 2.22 1.7373 -2 8 1 4 52.78 2.58 1.7345 2 2 3 4 52.85 1.53 1.7323 -1 3 4 4 53.22 1.89 1.7211 -2 4 3 4 53.43 1.12 1.7149 2 8 1 4 54.40 3.32 1.6867 -1 4 4 4 54.55 2.26 1.6823 -3 1 1 4 55.20 5.81 1.6641 -2 5 3 4 55.20 2.50 1.6640 -3 2 1 4 55.41 3.39 1.6581 2 4 3 4 55.50 9.06 1.6558 -1 10 2 4 55.84 2.64 1.6463 1 4 4 4 55.89 1.99 1.6452 0 9 3 4 56.22 10.88 1.6363 1 10 2 4 56.22 1.15 1.6362 1 11 1 4 56.28 1.60 1.6347 -3 3 1 4 56.32 1.38 1.6336 0 6 4 4 56.40 2.93 1.6314 -2 9 1 4 56.43 3.20 1.6305 0 12 0 2 56.72 1.71 1.6230 -2 8 2 4 56.87 4.60 1.6190 3 4 0 4 57.34 3.01 1.6070 2 5 3 4 57.34 7.89 1.6068 3 3 1 4 57.85 1.11 1.5938 0 12 1 4 58.13 2.47 1.5870 2 8 2 4 58.32 3.57 1.5823 -3 1 2 4 58.66 1.10 1.5738 -1 6 4 4 58.94 4.34 1.5670 -3 2 2 4 59.33 2.20 1.5576 2 10 0 4 59.47 9.00 1.5544 1 12 0 4 59.50 3.04 1.5537 -2 0 4 2 59.64 4.37 1.5504 -3 5 1 4 59.70 3.87 1.5488 -2 1 4 4 59.92 1.07 1.5437 -1 11 2 4 60.04 1.73 1.5409 1 6 4 4 60.25 2.23 1.5361 -2 7 3 4 60.67 1.92 1.5263 -1 12 1 4 61.00 2.42 1.5190 3 2 2 4 61.01 2.41 1.5187 1 12 1 4 62.01 1.41 1.4966 3 3 2 4 62.21 1.90 1.4923 0 2 5 4 62.21 2.03 1.4922 2 0 4 2 62.28 2.97 1.4908 2 7 3 4 62.31 1.68 1.4902 -1 10 3 4 62.75 1.49 1.4808 -2 4 4 4 63.21 1.16 1.4711 0 3 5 4 63.28 4.63 1.4697 -2 8 3 4 63.31 1.52 1.4690 1 10 3 4 64.11 1.73 1.4526 0 11 3 4 64.26 5.51 1.4496 -1 2 5 4 64.33 2.80 1.4481 -1 8 4 4 64.42 1.40 1.4464 -3 0 3 2 64.61 1.63 1.4425 -3 1 3 4 65.20 1.29 1.4309 1 12 2 4 65.24 1.30 1.4301 2 11 1 4 65.25 1.99 1.4299 2 8 3 4 65.38 2.58 1.4273 -3 6 2 4 65.39 2.97 1.4273 2 4 4 4 65.45 2.15 1.4260 3 7 1 4 65.64 6.09 1.4223 1 8 4 4 65.89 4.14 1.4175 1 2 5 4 66.18 2.17 1.4121 -3 3 3 4 66.58 3.68 1.4046 3 8 0 4 66.60 1.09 1.4041 -1 4 5 4 67.33 2.75 1.3908 3 6 2 4 67.34 1.79 1.3905 3 0 3 2 67.53 1.58 1.3870 -3 4 3 4 67.54 1.69 1.3870 3 1 3 4 67.64 1.04 1.3850 -1 9 4 4 68.07 3.09 1.3774 2 12 0 4 68.17 1.15 1.3756 -2 11 2 4 68.34 3.52 1.3726 -1 5 5 4 68.47 4.64 1.3702 0 6 5 4 68.58 1.06 1.3684 0 12 3 4 69.07 1.13 1.3599 3 3 3 4 69.15 1.97 1.3584 0 10 4 4 69.72 1.39 1.3488 1 14 0 4 70.39 1.65 1.3375 3 4 3 4 71.78 1.07 1.3150 1 12 3 4 72.06 1.74 1.3107 0 14 2 4 72.09 2.99 1.3102 3 5 3 4 73.28 1.09 1.2917 0 13 3 4 73.61 5.02 1.2868 4 0 0 2 73.70 1.30 1.2854 0 15 1 4 73.73 4.57 1.2850 -2 13 1 4 73.76 2.94 1.2846 -3 7 3 4 73.76 1.63 1.2846 2 12 2 4 74.17 2.38 1.2784 -2 11 3 4 74.42 1.12 1.2748 -4 1 1 4 74.88 1.05 1.2682 2 2 5 4 75.65 1.65 1.2571 4 1 1 4 75.77 1.01 1.2554 3 9 2 4 76.30 2.50 1.2480 0 2 6 4 77.33 1.33 1.2339 0 12 4 4 77.42 2.97 1.2328 -3 10 2 4 77.68 2.91 1.2292 -2 6 5 4 78.05 1.71 1.2243 -4 2 2 4 78.63 1.59 1.2168 -2 10 4 4 79.23 2.32 1.2090 3 10 2 4 79.52 1.65 1.2053 3 4 4 4 80.32 1.95 1.1954 0 10 5 4 80.40 1.01 1.1943 -1 14 3 4 80.47 2.06 1.1935 4 2 2 4 80.70 2.80 1.1907 2 6 5 4 81.04 2.81 1.1865 2 10 4 4 81.31 1.18 1.1834 1 14 3 4 81.42 2.40 1.1819 3 12 0 4 82.01 1.33 1.1749 -2 14 2 4 83.21 1.29 1.1610 2 14 2 4 83.47 1.37 1.1581 0 15 3 4 83.79 1.57 1.1545 -1 6 6 4 83.85 1.70 1.1538 -1 13 4 4 84.19 1.41 1.1501 -3 2 5 4 84.42 1.17 1.1474 0 7 6 4 84.49 1.58 1.1466 2 15 1 4 84.69 1.76 1.1445 2 13 3 4 84.92 1.29 1.1419 -2 2 6 4 85.29 1.70 1.1380 -1 16 2 4 85.30 1.25 1.1378 0 17 1 4 85.89 1.67 1.1316 1 16 2 4 86.14 1.27 1.1289 -4 7 2 4 87.01 1.07 1.1199 4 8 1 4 87.93 1.05 1.1105 -3 5 5 4 88.12 1.19 1.1086 3 8 4 4 88.49 2.09 1.1049 2 2 6 4 88.65 1.60 1.1034 3 2 5 4 88.66 1.08 1.1032 -1 14 4 4 88.85 1.45 1.1014 -4 9 1 4 89.16 1.09 1.0983 -2 10 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.