NaCaAlF6 Le Bail A, Hemon-Ribaud A, Courbion G European Journal of Solid State and Inorganic Chemistry 35 (1998) 265-272 Structure of alpha-(NaCaAlF6) determined ab initio from conventional powder diffraction data _cod_database_code 1000149 _database_code_amcsd 0012622 CELL PARAMETERS: 8.7423 5.1927 20.3514 90.000 91.499 90.000 SPACE GROUP: P2_1/c X-RAY WAVELENGTH: 1.541838 Cell Volume: 923.558 Density (g/cm3): 2.934 MAX. ABS. INTENSITY / VOLUME**2: 6.573116019 RIR: 0.729 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 10.12 10.05 8.7393 1 0 0 2 17.44 6.66 5.0861 0 0 4 2 19.89 6.09 4.4641 1 1 0 4 19.97 11.17 4.4467 -1 0 4 2 20.31 10.75 4.3726 -1 1 1 4 20.32 35.02 4.3697 2 0 0 2 20.42 1.63 4.3482 1 1 1 4 20.43 9.12 4.3467 1 0 4 2 21.55 1.36 4.1228 0 1 3 4 23.71 4.96 3.7518 -1 1 3 4 24.01 3.12 3.7061 1 1 3 4 24.50 100.00 3.6335 0 1 4 4 26.39 36.61 3.3775 -1 1 4 4 26.54 29.98 3.3581 -2 0 4 2 26.66 12.00 3.3434 2 1 0 4 26.75 51.18 3.3331 1 1 4 4 26.94 4.01 3.3098 -2 1 1 4 27.11 1.20 3.2886 2 1 1 4 27.25 9.02 3.2724 2 0 4 2 29.51 3.31 3.0274 -1 1 5 4 29.55 7.34 3.0228 -2 1 3 4 30.69 21.66 2.9131 3 0 0 2 31.73 34.79 2.8198 -2 1 4 4 32.34 14.39 2.7685 2 1 4 4 34.55 5.98 2.5963 0 2 0 2 34.84 1.21 2.5755 0 2 1 4 35.10 1.55 2.5568 -3 0 4 2 35.33 1.77 2.5406 3 1 0 4 35.72 1.06 2.5140 3 1 1 4 35.92 16.01 2.4998 3 0 4 2 36.40 1.25 2.4682 1 2 1 4 36.54 1.00 2.4591 -1 0 8 2 37.08 4.16 2.4248 1 0 8 2 37.08 4.88 2.4247 0 2 3 4 37.52 7.88 2.3972 -3 1 3 4 38.11 14.19 2.3615 3 1 3 4 38.95 4.34 2.3125 0 2 4 4 40.03 9.29 2.2524 3 1 4 4 40.41 7.53 2.2321 2 2 0 4 40.73 2.85 2.2155 -2 1 7 4 41.08 5.71 2.1971 1 1 8 4 41.25 14.66 2.1887 0 2 5 4 41.47 14.98 2.1775 -3 1 5 4 41.55 3.14 2.1734 2 0 8 2 42.37 14.12 2.1333 3 1 5 4 42.43 6.39 2.1302 -1 2 5 4 42.73 1.37 2.1161 1 2 5 4 43.92 1.28 2.0614 0 2 6 4 44.09 9.92 2.0540 -2 2 4 4 44.32 18.32 2.0439 -2 1 8 4 44.54 1.14 2.0344 0 0 10 2 44.55 13.41 2.0339 2 2 4 4 45.02 2.36 2.0138 4 1 0 4 45.23 2.01 2.0048 2 1 8 4 45.36 7.03 1.9993 4 1 1 4 45.36 1.14 1.9993 1 2 6 4 45.62 2.03 1.9887 4 0 4 2 46.12 5.32 1.9681 -2 2 5 4 46.68 1.70 1.9460 2 2 5 4 46.80 6.20 1.9411 -3 0 8 2 46.87 16.78 1.9382 3 2 0 4 46.93 1.60 1.9363 0 2 7 4 47.02 1.67 1.9327 -3 2 1 4 47.40 5.25 1.9179 4 1 3 4 47.95 15.45 1.8974 -1 2 7 4 48.10 1.19 1.8915 3 1 7 4 48.11 11.03 1.8914 3 0 8 2 48.14 3.60 1.8903 -2 1 9 4 48.20 12.39 1.8880 -4 1 4 4 48.32 4.42 1.8835 1 2 7 4 48.89 1.06 1.8631 -2 0 10 2 49.05 1.64 1.8571 4 1 4 4 49.48 1.01 1.8420 1 1 10 4 50.07 4.64 1.8218 -3 2 4 4 50.17 12.25 1.8182 -3 1 8 4 50.22 47.02 1.8168 0 2 8 4 51.09 1.42 1.7878 4 1 5 4 51.16 1.57 1.7854 -1 2 8 4 51.42 18.60 1.7772 3 1 8 4 52.34 2.50 1.7479 5 0 0 2 53.10 1.28 1.7247 0 3 1 4 54.09 1.70 1.6955 -3 2 6 4 54.09 1.31 1.6954 0 0 12 2 54.32 3.84 1.6888 -2 2 8 4 54.83 1.36 1.6743 -4 1 7 4 54.86 2.58 1.6734 1 3 2 4 55.09 1.79 1.6672 1 2 9 4 55.11 1.80 1.6665 2 2 8 4 55.11 4.61 1.6664 -5 0 4 2 55.22 1.39 1.6634 4 2 1 4 55.47 4.20 1.6565 5 1 0 4 55.48 1.85 1.6563 1 0 12 2 55.74 3.54 1.6491 -1 3 3 4 55.89 2.69 1.6451 1 3 3 4 56.08 16.78 1.6398 5 0 4 2 56.89 2.03 1.6185 -5 1 3 4 57.10 2.36 1.6130 -1 3 4 4 57.25 2.73 1.6092 2 3 0 4 57.40 3.16 1.6055 -2 3 1 4 57.70 1.97 1.5976 -4 1 8 4 57.82 4.62 1.5947 -2 0 12 2 57.93 1.84 1.5920 -1 1 12 4 58.49 3.18 1.5779 1 1 12 4 58.85 1.65 1.5692 -2 3 3 4 58.95 4.48 1.5668 2 0 12 2 59.35 3.67 1.5573 -4 2 5 4 60.14 4.44 1.5385 -2 3 4 4 60.27 1.86 1.5355 4 2 5 4 60.51 3.19 1.5300 2 3 4 4 60.57 5.37 1.5288 3 2 8 4 60.76 8.03 1.5244 -2 1 12 4 60.86 1.83 1.5220 -4 1 9 4 60.90 1.31 1.5211 5 1 5 4 61.85 3.69 1.5000 2 1 12 4 62.41 8.08 1.4880 3 3 0 4 62.52 1.29 1.4855 -3 3 1 4 62.59 1.19 1.4842 -3 2 9 4 62.68 3.59 1.4822 -3 0 12 2 63.01 1.54 1.4752 -3 3 2 4 63.86 1.59 1.4575 -3 3 3 4 63.91 1.33 1.4566 6 0 0 2 65.79 1.16 1.4195 0 2 12 4 66.61 2.55 1.4040 -5 1 8 4 66.69 1.90 1.4024 6 1 0 4 66.69 6.52 1.4024 -5 2 4 4 67.06 1.55 1.3956 3 1 12 4 67.56 3.21 1.3865 5 2 4 4 68.34 2.88 1.3726 5 1 8 4 69.02 1.93 1.3608 -6 1 4 4 69.13 2.31 1.3589 -2 2 12 4 69.51 1.43 1.3523 4 3 1 4 69.87 1.22 1.3462 -3 1 13 4 71.44 1.41 1.3204 1 2 13 4 73.98 1.96 1.2812 1 4 1 4 74.64 3.22 1.2715 0 0 16 2 75.08 2.10 1.2652 3 2 12 4 75.90 1.30 1.2536 1 0 16 2 76.78 1.78 1.2414 -6 1 8 4 77.39 1.23 1.2332 -5 0 12 2 77.63 1.28 1.2299 5 3 0 4 77.77 1.42 1.2280 4 2 11 4 78.75 2.91 1.2152 6 1 8 4 78.85 1.51 1.2139 7 1 0 4 79.09 1.10 1.2108 -2 4 4 4 80.21 2.14 1.1967 1 3 12 4 80.23 1.03 1.1965 -2 1 16 4 80.96 1.24 1.1876 -7 1 4 4 81.89 1.12 1.1763 3 4 2 4 82.09 1.03 1.1740 7 1 4 4 83.63 1.36 1.1562 0 4 8 4 84.41 1.41 1.1476 -3 1 16 4 86.34 1.61 1.1268 3 1 16 4 87.38 1.00 1.1160 4 4 0 4 87.54 1.37 1.1145 6 3 0 4 87.59 1.80 1.1139 -5 2 12 4 88.33 1.31 1.1065 -7 1 8 4 89.10 1.02 1.0989 4 4 3 4 89.77 1.27 1.0924 8 0 0 2 90.00 3.63 1.0903 5 2 12 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.