Ba F5 Fe H2 O Fourquet J, Duroy H European Journal of Solid State and Inorganic Chemistry 26 (1989) 413-418 Crystal Structures of Ba Fe F5 * H2 O _cod_database_code 1000481 _database_code_amcsd 0012527 CELL PARAMETERS: 10.3140 7.3170 13.4630 90.000 90.000 90.000 SPACE GROUP: Pbcn X-RAY WAVELENGTH: 1.541838 Cell Volume: 1016.019 Density (g/cm3): 3.976 MAX. ABS. INTENSITY / VOLUME**2: 28.18561088 RIR: 2.308 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.84 97.26 5.9678 1 1 0 4 15.72 2.14 5.6371 1 0 2 4 16.25 16.79 5.4558 1 1 1 8 17.19 44.80 5.1570 2 0 0 2 22.10 22.01 4.0227 2 1 1 8 24.82 3.25 3.5867 1 1 3 8 24.92 100.00 3.5726 2 1 2 8 25.23 15.09 3.5305 0 2 1 4 26.48 73.58 3.3658 0 0 4 2 26.69 24.41 3.3402 1 2 1 8 27.88 1.79 3.1997 1 0 4 4 28.69 20.06 3.1116 3 1 0 4 29.06 7.38 3.0724 2 1 3 8 29.10 76.74 3.0688 1 2 2 8 29.17 52.88 3.0618 3 0 2 4 29.95 12.49 2.9839 2 2 0 4 30.49 19.78 2.9316 1 1 4 8 31.55 6.98 2.8356 0 2 3 4 31.75 4.62 2.8186 2 0 4 4 32.75 9.25 2.7342 1 2 3 8 34.79 11.16 2.5785 4 0 0 2 35.09 6.87 2.5571 3 1 3 8 36.15 1.29 2.4848 2 2 3 8 36.27 11.95 2.4770 0 2 4 4 36.48 8.27 2.4631 3 2 1 8 36.61 6.59 2.4543 1 1 5 8 37.91 2.32 2.3735 1 3 0 4 38.33 1.73 2.3480 3 2 2 8 38.51 12.96 2.3375 1 3 1 8 39.39 8.15 2.2872 4 1 2 8 39.44 11.10 2.2848 3 1 4 8 39.72 22.92 2.2692 2 1 5 8 41.50 28.85 2.1759 2 3 1 8 41.65 7.48 2.1686 0 2 5 4 42.27 3.33 2.1381 4 1 3 8 42.60 14.25 2.1222 1 2 5 8 42.91 19.08 2.1076 4 2 0 4 43.11 9.00 2.0981 1 3 3 8 43.18 5.78 2.0953 2 3 2 8 43.46 12.69 2.0823 4 2 1 8 44.25 7.13 2.0469 4 0 4 4 44.50 2.41 2.0361 3 1 5 8 45.70 5.17 1.9854 5 1 0 4 45.81 25.90 1.9807 2 1 6 8 45.86 9.70 1.9789 2 3 3 8 46.02 20.62 1.9723 5 0 2 4 46.13 12.07 1.9679 3 3 1 8 46.22 6.02 1.9642 5 1 1 8 47.67 7.22 1.9077 4 2 3 8 48.40 15.88 1.8807 1 2 6 8 48.44 20.55 1.8790 3 0 6 4 49.71 4.84 1.8342 3 2 5 8 50.16 6.31 1.8186 3 3 3 8 50.34 5.97 1.8126 0 4 1 4 51.13 22.88 1.7863 4 2 4 8 51.17 3.78 1.7852 1 4 1 8 51.30 2.57 1.7811 5 2 1 8 51.31 3.08 1.7805 1 3 5 8 52.60 7.06 1.7399 1 4 2 8 53.12 3.76 1.7240 2 4 0 4 53.59 5.89 1.7101 5 1 4 8 53.59 1.10 1.7100 2 4 1 8 53.73 8.45 1.7059 2 3 5 8 53.85 1.61 1.7024 0 2 7 4 54.14 5.23 1.6939 0 4 3 4 54.53 9.73 1.6829 0 0 8 2 54.64 1.72 1.6797 1 2 7 8 54.93 2.00 1.6715 1 4 3 8 55.05 2.15 1.6681 5 2 3 8 55.31 1.06 1.6609 1 0 8 4 55.32 1.39 1.6607 6 1 1 8 55.36 5.44 1.6597 4 2 5 8 56.68 8.51 1.6240 6 1 2 8 56.84 2.48 1.6197 1 1 8 8 57.48 2.37 1.6034 3 4 1 8 57.61 2.23 1.6000 3 3 5 8 57.62 4.14 1.5998 2 0 8 4 58.80 2.17 1.5703 3 4 2 8 59.41 1.66 1.5558 6 2 0 4 60.32 1.33 1.5344 2 4 4 8 60.97 4.06 1.5195 3 4 3 8 61.02 6.32 1.5186 5 0 6 4 61.26 1.29 1.5131 0 4 5 4 62.10 2.17 1.4946 5 2 5 8 62.12 4.33 1.4943 1 3 7 8 62.23 2.42 1.4919 4 4 0 4 62.50 2.11 1.4861 5 3 3 8 62.65 2.32 1.4829 4 4 1 8 62.77 3.39 1.4803 3 1 8 8 63.26 1.35 1.4700 6 2 3 8 63.46 2.33 1.4658 2 2 8 8 64.27 2.30 1.4494 2 3 7 8 64.51 2.32 1.4444 7 1 0 4 64.71 1.01 1.4406 1 5 1 8 64.93 1.43 1.4362 7 1 1 8 65.73 2.90 1.4207 4 2 7 8 65.98 3.73 1.4158 4 4 3 8 66.17 4.04 1.4122 6 2 4 8 66.58 4.37 1.4046 1 4 6 8 66.81 2.17 1.4002 2 5 1 8 66.96 3.96 1.3975 6 3 1 8 67.65 1.26 1.3849 3 4 5 8 67.77 4.05 1.3827 3 3 7 8 67.99 2.32 1.3788 1 5 3 8 68.04 3.35 1.3780 2 5 2 8 68.21 1.62 1.3750 7 1 3 8 68.36 1.49 1.3723 1 2 9 8 68.83 2.65 1.3639 4 4 4 8 68.97 3.60 1.3616 5 4 1 8 70.05 3.19 1.3433 2 5 3 8 70.16 4.70 1.3415 6 1 6 8 70.19 4.54 1.3409 6 3 3 8 70.28 5.96 1.3394 7 2 2 8 70.80 2.04 1.3308 1 5 4 8 71.01 4.08 1.3274 7 1 4 8 71.13 3.23 1.3255 0 4 7 4 71.78 7.73 1.3151 4 2 8 8 72.16 2.22 1.3091 5 4 3 8 73.42 1.09 1.2897 3 5 3 8 73.45 1.51 1.2893 8 0 0 2 73.81 1.02 1.2838 5 1 8 8 73.90 5.84 1.2825 2 1 10 8 75.75 1.05 1.2557 7 3 1 8 75.86 2.00 1.2541 1 2 10 8 75.90 3.78 1.2536 3 0 10 4 76.14 2.67 1.2502 3 5 4 8 76.33 2.09 1.2476 2 5 5 8 76.47 4.63 1.2457 6 3 5 8 77.04 4.48 1.2379 2 3 9 8 77.12 1.11 1.2367 3 4 7 8 78.38 2.40 1.2201 5 4 5 8 78.42 1.44 1.2195 0 6 0 2 78.83 1.40 1.2141 7 3 3 8 79.07 1.51 1.2110 8 2 1 8 79.61 1.01 1.2043 2 4 8 8 79.63 4.44 1.2039 8 0 4 4 80.30 1.10 1.1956 3 3 9 8 80.55 1.57 1.1925 2 5 6 8 81.68 2.63 1.1788 4 4 7 8 82.12 1.27 1.1736 8 2 3 8 82.67 2.10 1.1673 7 2 6 8 83.24 1.24 1.1607 0 2 11 4 83.48 1.01 1.1580 0 4 9 4 83.54 1.02 1.1573 1 5 7 8 83.88 1.14 1.1535 5 5 3 8 84.12 1.42 1.1508 1 4 9 8 84.22 1.14 1.1496 5 2 9 8 84.50 2.25 1.1466 0 6 4 4 85.61 1.25 1.1346 6 3 7 8 85.76 4.01 1.1329 3 6 2 8 86.28 2.15 1.1274 5 0 10 4 86.81 1.28 1.1219 0 0 12 2 87.35 1.09 1.1164 4 4 8 8 87.93 1.03 1.1105 6 5 1 8 89.06 1.56 1.0993 6 5 2 8 89.39 2.15 1.0961 7 1 8 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.