Ba3AlF9 Le Bail A Journal of Solid State Chemistry 103 (1993) 287-291 beta-Ba3AlF9, a complex structure determined from conventional X-ray powder diffraction _cod_database_code 1000104 _database_code_amcsd 0013770 CELL PARAMETERS: 7.5318 14.8674 14.5732 90.000 90.000 90.000 SPACE GROUP: Pnc2 X-RAY WAVELENGTH: 1.541838 Cell Volume: 1631.882 Density (g/cm3): 4.965 MAX. ABS. INTENSITY / VOLUME**2: 27.49925559 RIR: 1.804 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 8.50 1.35 10.4073 0 1 1 2 11.91 1.36 7.4337 0 2 0 2 14.52 2.09 6.1016 1 1 1 4 16.76 4.86 5.2908 1 2 0 4 16.93 6.71 5.2369 1 0 2 2 17.04 3.74 5.2036 0 2 2 2 17.84 1.48 4.9732 1 2 1 4 18.91 5.03 4.6919 0 3 1 2 19.22 1.71 4.6175 0 1 3 2 20.75 2.01 4.2812 1 2 2 4 21.46 1.55 4.1400 1 3 0 4 22.32 19.45 3.9824 1 3 1 4 22.59 24.36 3.9366 1 1 3 4 23.63 4.66 3.7659 2 0 0 2 24.43 3.60 3.6433 0 0 4 1 24.73 70.14 3.5996 1 3 2 4 24.88 87.85 3.5782 1 2 3 4 25.15 100.00 3.5412 2 1 1 4 25.68 62.12 3.4691 0 3 3 2 26.53 17.88 3.3594 2 2 0 4 26.65 10.66 3.3455 2 0 2 2 26.75 10.72 3.3331 1 4 0 4 26.93 43.78 3.3110 0 4 2 2 27.19 9.06 3.2797 1 0 4 2 27.24 1.66 3.2736 2 2 1 4 27.26 27.96 3.2715 0 2 4 2 27.45 41.56 3.2492 1 4 1 4 27.86 72.61 3.2027 1 1 4 4 29.27 67.10 3.0508 2 2 2 4 29.47 4.62 3.0310 1 4 2 4 29.77 2.58 3.0007 1 2 4 4 30.44 15.22 2.9369 2 3 1 4 30.63 8.28 2.9184 2 1 3 4 30.69 12.18 2.9135 0 5 1 2 31.27 12.36 2.8602 0 1 5 2 32.37 6.15 2.7657 1 5 0 4 32.74 1.77 2.7350 1 3 4 4 32.96 10.34 2.7172 1 5 1 4 33.89 1.51 2.6454 2 4 0 4 34.24 2.37 2.6185 2 0 4 2 34.69 7.15 2.5857 1 5 2 4 35.15 5.03 2.5529 1 2 5 4 35.17 5.22 2.5515 2 3 3 4 36.12 2.20 2.4866 2 4 2 4 36.25 1.19 2.4779 0 6 0 2 36.83 1.35 2.4406 3 1 1 4 37.01 4.67 2.4289 0 0 6 1 37.42 2.77 2.4035 1 5 3 4 37.75 10.06 2.3833 1 3 5 4 37.82 6.86 2.3786 3 2 0 4 37.90 7.02 2.3737 3 0 2 2 38.34 1.29 2.3475 3 2 1 4 38.37 2.66 2.3460 0 6 2 2 38.75 33.66 2.3237 1 6 1 4 38.96 2.09 2.3116 1 0 6 2 39.01 2.53 2.3088 0 2 6 2 39.09 7.41 2.3044 2 5 1 4 39.45 23.16 2.2842 1 1 6 4 39.57 8.30 2.2777 2 1 5 4 40.26 6.66 2.2398 1 6 2 4 40.76 11.24 2.2136 3 3 1 4 40.88 9.60 2.2074 1 2 6 4 40.92 4.78 2.2057 3 1 3 4 41.14 4.32 2.1941 1 4 5 4 42.21 26.33 2.1408 3 3 2 4 42.22 37.12 2.1406 2 4 4 4 42.31 33.30 2.1363 3 2 3 4 43.00 16.29 2.1036 2 5 3 4 43.04 9.14 2.1017 0 7 1 2 43.18 4.92 2.0949 1 3 6 4 43.29 3.51 2.0900 2 3 5 4 43.48 22.69 2.0815 0 5 5 2 43.50 8.26 2.0805 3 4 0 4 43.73 18.84 2.0700 2 6 0 4 43.79 4.64 2.0673 3 0 4 2 43.91 15.08 2.0618 0 1 7 2 43.96 13.96 2.0596 3 4 1 4 44.20 8.98 2.0489 0 6 4 2 44.23 17.50 2.0476 3 1 4 4 44.31 1.31 2.0442 1 7 0 4 44.38 23.88 2.0412 2 0 6 2 44.56 3.22 2.0332 0 4 6 2 44.77 2.40 2.0244 1 7 1 4 44.82 1.30 2.0222 2 1 6 4 45.20 1.87 2.0063 1 5 5 4 45.54 2.38 1.9917 3 2 4 4 45.56 4.59 1.9912 2 6 2 4 45.62 1.08 1.9886 1 1 7 4 45.90 6.56 1.9771 1 6 4 4 46.12 2.04 1.9683 2 2 6 4 46.12 10.79 1.9682 1 7 2 4 46.25 11.83 1.9630 1 4 6 4 46.68 2.01 1.9460 0 7 3 2 46.90 2.77 1.9373 1 2 7 4 47.36 5.34 1.9194 0 3 7 2 47.39 2.43 1.9183 3 5 0 4 48.23 2.19 1.8868 3 1 5 4 48.30 6.91 1.8842 1 7 3 4 48.34 17.56 1.8829 4 0 0 2 48.97 2.20 1.8600 1 3 7 4 49.02 2.16 1.8584 0 8 0 2 49.68 1.51 1.8352 2 7 1 4 49.79 2.56 1.8312 1 6 5 4 49.97 1.24 1.8250 1 5 6 4 50.07 27.14 1.8217 2 5 5 4 50.46 3.90 1.8085 2 1 7 4 50.69 2.05 1.8008 0 8 2 2 50.72 3.58 1.7998 2 6 4 4 51.05 6.57 1.7891 2 4 6 4 51.20 2.33 1.7842 3 5 3 4 51.24 3.06 1.7827 1 7 4 4 51.62 1.08 1.7706 1 0 8 2 51.62 1.19 1.7706 4 2 2 4 51.77 1.21 1.7657 1 4 7 4 52.23 1.65 1.7514 1 8 2 4 52.25 4.95 1.7508 3 6 1 4 52.78 7.55 1.7345 0 6 6 2 52.80 5.84 1.7337 3 1 6 4 52.96 1.90 1.7288 2 7 3 4 53.37 3.53 1.7165 0 7 5 2 53.59 1.80 1.7101 2 3 7 4 53.95 2.15 1.6994 3 2 6 4 54.16 1.16 1.6933 3 4 5 4 54.23 8.73 1.6914 1 8 3 4 54.86 2.06 1.6736 1 7 5 4 55.08 8.98 1.6674 1 3 8 4 55.11 1.67 1.6665 2 8 0 4 55.53 14.33 1.6549 4 3 3 4 55.84 2.88 1.6465 3 3 6 4 56.03 1.93 1.6414 0 9 1 2 56.08 5.19 1.6399 2 0 8 2 56.20 10.02 1.6368 4 4 2 4 56.38 5.77 1.6319 4 2 4 4 56.66 4.15 1.6246 2 8 2 4 56.95 1.96 1.6169 1 8 4 4 57.16 1.03 1.6116 3 7 1 4 57.46 1.04 1.6038 1 9 1 4 57.56 1.74 1.6014 2 2 8 4 58.11 1.80 1.5874 3 6 4 4 58.30 4.91 1.5828 3 7 2 4 58.35 2.01 1.5814 4 5 1 4 58.41 3.01 1.5801 3 4 6 4 58.59 1.90 1.5754 1 9 2 4 58.65 1.80 1.5742 1 1 9 4 58.70 5.67 1.5727 4 1 5 4 58.96 1.25 1.5666 3 2 7 4 59.72 1.18 1.5484 1 2 9 4 60.11 1.18 1.5392 0 3 9 2 60.16 3.01 1.5381 3 7 3 4 60.74 2.57 1.5248 3 3 7 4 61.64 4.34 1.5047 2 9 1 4 61.84 2.24 1.5003 2 4 8 4 62.47 2.86 1.4867 0 10 0 2 62.72 1.95 1.4814 3 7 4 4 62.78 1.00 1.4802 2 1 9 4 63.00 2.32 1.4754 1 9 4 4 63.58 1.13 1.4633 3 8 2 4 63.78 1.08 1.4592 4 2 6 4 63.81 1.19 1.4586 1 10 0 4 63.88 2.54 1.4573 0 0 10 1 63.92 3.86 1.4565 1 4 9 4 64.52 3.33 1.4444 2 9 3 4 65.03 1.39 1.4343 5 3 1 4 65.14 2.74 1.4321 5 1 3 4 65.21 2.47 1.4308 1 0 10 2 65.36 4.90 1.4277 3 8 3 4 65.52 4.54 1.4248 2 3 9 4 65.54 2.78 1.4242 1 1 10 4 65.92 1.11 1.4170 3 7 5 4 66.08 3.59 1.4139 5 3 2 4 66.12 5.23 1.4132 3 3 8 4 66.15 3.43 1.4126 5 2 3 4 66.25 2.21 1.4107 3 5 7 4 66.69 3.06 1.4024 4 7 1 4 66.99 1.10 1.3970 1 10 3 4 67.02 3.15 1.3964 4 5 5 4 67.35 4.20 1.3904 4 1 7 4 67.39 2.91 1.3897 5 4 1 4 67.57 1.72 1.3864 4 6 4 4 67.59 4.26 1.3860 5 1 4 4 67.76 6.50 1.3829 2 7 7 4 67.81 1.77 1.3821 3 8 4 4 67.84 1.10 1.3815 4 4 6 4 68.12 1.62 1.3765 0 10 4 2 68.25 4.77 1.3742 2 8 6 4 68.86 1.01 1.3635 1 8 7 4 69.06 2.78 1.3600 1 7 8 4 69.11 1.08 1.3591 2 0 10 2 69.14 1.04 1.3586 2 10 2 4 69.30 1.63 1.3559 3 9 2 4 69.35 2.58 1.3551 3 1 9 4 69.46 1.51 1.3532 4 7 3 4 69.90 2.07 1.3458 0 11 1 2 69.99 4.09 1.3441 4 3 7 4 70.33 1.56 1.3385 3 2 9 4 70.60 3.27 1.3341 1 6 9 4 70.83 2.00 1.3304 2 5 9 4 72.46 2.83 1.3044 1 10 5 4 72.65 1.22 1.3014 4 8 2 4 73.36 1.89 1.2905 3 9 4 4 73.72 1.98 1.2852 1 2 11 4 73.92 2.24 1.2822 5 6 1 4 74.21 2.17 1.2778 3 4 9 4 74.35 5.44 1.2758 4 6 6 4 74.38 1.58 1.2754 5 1 6 4 74.80 2.96 1.2693 1 7 9 4 74.85 3.17 1.2685 4 7 5 4 74.88 1.46 1.2680 0 10 6 2 74.93 3.14 1.2673 2 11 1 4 75.74 2.16 1.2559 3 1 10 4 76.12 1.79 1.2504 1 10 6 4 76.18 1.81 1.2496 1 11 4 4 76.43 2.78 1.2463 6 1 1 4 76.49 1.27 1.2454 2 1 11 4 76.95 1.25 1.2391 1 6 10 4 77.05 1.39 1.2378 6 2 0 4 77.08 1.67 1.2373 4 9 1 4 77.58 1.68 1.2306 2 11 3 4 77.65 1.40 1.2296 2 8 8 4 78.09 1.97 1.2238 2 9 7 4 78.36 3.09 1.2203 6 2 2 4 78.87 1.06 1.2137 5 6 4 4 78.87 1.68 1.2136 3 8 7 4 79.01 1.07 1.2118 2 3 11 4 79.03 1.86 1.2116 5 7 2 4 79.06 1.84 1.2112 3 7 8 4 79.13 1.68 1.2104 5 4 6 4 79.14 1.66 1.2102 0 5 11 2 79.81 1.55 1.2017 2 10 6 4 80.53 1.41 1.1927 3 6 9 4 80.62 1.12 1.1916 2 6 10 4 80.66 1.05 1.1912 5 7 3 4 81.07 1.17 1.1861 3 11 1 4 81.12 1.73 1.1856 1 12 3 4 82.31 1.63 1.1714 3 10 5 4 82.70 1.52 1.1669 4 10 0 4 83.62 1.36 1.1564 0 9 9 2 83.80 1.80 1.1544 0 4 12 2 83.97 1.43 1.1525 4 0 10 2 84.00 1.33 1.1521 2 5 11 4 84.91 2.70 1.1421 2 2 12 4 85.32 2.23 1.1377 5 8 3 4 85.86 1.09 1.1319 3 10 6 4 85.98 2.08 1.1306 6 4 4 4 86.01 2.32 1.1303 5 3 8 4 86.51 1.12 1.1250 6 5 3 4 86.67 1.14 1.1234 3 6 10 4 86.90 1.21 1.1210 1 11 7 4 87.01 1.90 1.1198 6 6 0 4 87.47 1.55 1.1152 6 0 6 2 87.85 1.17 1.1113 4 10 4 4 88.91 1.05 1.1008 4 4 10 4 89.51 1.13 1.0949 4 11 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.