BaFeF5 Le Bail A, Mercier A European Journal of Solid State and Inorganic Chemistry 32 (1995) 15-24 Helical octahedral cis chains in alpha-BaFeF5 _cod_database_code 1000122 _database_code_amcsd 0012593 CELL PARAMETERS: 9.5320 7.9010 11.3980 90.000 93.450 90.000 SPACE GROUP: P2_1/n X-RAY WAVELENGTH: 1.541838 Cell Volume: 856.854 Density (g/cm3): 4.467 MAX. ABS. INTENSITY / VOLUME**2: 37.64232713 RIR: 2.744 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.48 2.43 7.0918 1 0 1 2 14.57 5.70 6.0785 1 1 0 4 16.80 2.66 5.2776 1 1 1 4 18.65 25.68 4.7574 2 0 0 2 19.23 8.61 4.6166 0 1 2 4 21.80 2.91 4.0760 1 1 2 4 21.81 2.74 4.0756 2 1 0 4 22.51 100.00 3.9505 0 2 0 2 23.65 64.44 3.7625 -2 0 2 2 23.84 1.96 3.7319 0 2 1 4 24.40 18.45 3.6485 1 2 0 4 24.74 1.15 3.5982 -1 0 3 2 25.81 8.52 3.4522 1 0 3 2 26.06 2.52 3.4190 0 1 3 4 26.23 17.87 3.3970 -2 1 2 4 27.23 30.60 3.2746 -1 1 3 4 27.57 40.79 3.2350 2 1 2 4 28.21 48.55 3.1634 1 1 3 4 28.76 5.93 3.1039 -1 2 2 4 28.76 2.69 3.1038 -3 0 1 2 29.39 3.06 3.0394 1 2 2 4 29.39 8.13 3.0392 2 2 0 4 30.37 2.03 2.9433 3 1 0 4 30.95 3.45 2.8889 -3 1 1 4 31.45 2.91 2.8443 0 0 4 2 31.83 36.14 2.8117 3 1 1 4 32.87 21.45 2.7245 -2 2 2 4 33.48 10.08 2.6762 0 1 4 4 36.33 3.03 2.4732 3 2 0 4 36.39 1.37 2.4689 1 3 1 4 37.62 1.56 2.3910 -2 1 4 4 37.62 3.45 2.3908 -3 1 3 4 37.64 7.40 2.3900 0 3 2 4 37.82 1.03 2.3787 4 0 0 2 38.07 13.77 2.3639 3 0 3 2 38.61 3.02 2.3319 -1 3 2 4 39.02 4.22 2.3083 0 2 4 4 39.03 2.07 2.3080 -3 2 2 4 39.09 3.88 2.3042 1 3 2 4 39.09 6.63 2.3042 2 3 0 4 39.57 13.08 2.2777 4 1 0 4 39.73 2.19 2.2687 -1 2 4 4 39.80 6.83 2.2647 3 1 3 4 40.19 23.48 2.2438 -1 0 5 2 40.20 21.88 2.2431 -4 0 2 2 41.35 6.32 2.1835 1 0 5 2 41.76 14.02 2.1632 0 3 3 4 41.85 2.83 2.1585 -1 1 5 4 41.86 2.65 2.1578 -4 1 2 4 41.87 5.41 2.1576 -2 3 2 4 42.04 1.93 2.1490 4 0 2 2 42.54 12.54 2.1252 -1 3 3 4 42.77 8.95 2.1143 2 3 2 4 43.21 17.00 2.0939 1 3 3 4 43.65 1.22 2.0737 4 1 2 4 44.46 3.57 2.0378 4 2 0 4 44.67 3.22 2.0285 3 2 3 4 44.73 10.62 2.0262 3 3 0 4 45.46 2.38 1.9952 -2 3 3 4 45.63 1.27 1.9882 4 2 1 4 45.79 10.49 1.9817 3 3 1 4 45.95 4.88 1.9753 0 4 0 2 46.03 1.32 1.9718 0 2 5 4 46.55 8.38 1.9511 -1 2 5 4 46.56 10.94 1.9506 -4 2 2 4 46.72 5.83 1.9442 2 3 3 4 46.98 8.41 1.9340 1 4 0 4 47.02 2.57 1.9325 0 3 4 4 47.03 1.95 1.9323 -3 3 2 4 47.58 3.91 1.9110 1 2 5 4 47.63 1.12 1.9091 -1 3 4 4 47.98 5.05 1.8962 0 0 6 2 48.21 1.02 1.8878 4 2 2 4 48.26 1.39 1.8859 3 3 2 4 48.45 2.17 1.8789 1 3 4 4 49.23 10.45 1.8509 -3 1 5 4 49.45 6.63 1.8432 -5 1 1 4 49.60 4.41 1.8379 -1 4 2 4 49.83 3.93 1.8301 -4 1 4 4 50.00 1.34 1.8243 1 4 2 4 50.00 1.94 1.8243 2 4 0 4 50.23 1.02 1.8165 -2 3 4 4 50.23 1.13 1.8164 -3 3 3 4 50.44 1.79 1.8094 5 1 1 4 50.77 4.72 1.7983 3 0 5 2 51.06 1.69 1.7888 2 2 5 4 51.79 6.17 1.7653 4 3 0 4 52.03 1.79 1.7577 4 2 3 4 52.14 1.05 1.7542 -2 1 6 4 52.16 4.84 1.7535 3 1 5 4 52.31 2.39 1.7489 -2 4 2 4 52.49 2.12 1.7434 -5 0 3 2 52.84 6.12 1.7327 4 3 1 4 53.61 3.94 1.7095 0 2 6 4 53.66 1.51 1.7080 -1 3 5 4 54.75 1.42 1.6767 3 4 0 4 55.10 2.05 1.6666 -5 2 2 4 55.30 6.24 1.6612 5 0 3 2 55.96 1.55 1.6432 -2 3 5 4 56.20 6.53 1.6367 3 2 5 4 56.74 2.58 1.6223 -3 4 2 4 56.90 1.06 1.6184 -1 0 7 2 57.28 2.08 1.6085 -1 4 4 4 57.77 3.32 1.5960 2 3 5 4 57.81 1.39 1.5950 -5 2 3 4 58.15 1.43 1.5864 1 0 7 2 58.19 1.12 1.5855 -1 1 7 4 59.43 4.68 1.5553 1 1 7 4 59.45 5.49 1.5548 6 1 0 4 59.57 1.43 1.5519 -6 0 2 2 59.95 7.03 1.5430 -3 3 5 4 60.14 1.20 1.5385 -5 3 1 4 60.45 7.30 1.5314 5 2 3 4 60.48 1.40 1.5308 -4 3 4 4 61.01 1.14 1.5186 5 3 1 4 61.14 1.19 1.5158 3 4 3 4 61.87 2.15 1.4997 1 5 2 4 61.97 1.33 1.4976 -1 2 7 4 62.24 1.63 1.4916 0 4 5 4 62.54 2.85 1.4851 3 3 5 4 62.64 2.11 1.4831 -3 0 7 2 62.66 1.33 1.4826 -1 4 5 4 62.67 2.59 1.4824 -4 4 2 4 62.86 2.08 1.4784 -5 1 5 4 63.16 1.40 1.4721 1 2 7 4 63.51 1.47 1.4648 1 4 5 4 63.81 3.21 1.4586 0 5 3 4 64.51 2.53 1.4444 -6 2 2 4 65.45 4.87 1.4259 -4 3 5 4 65.66 1.64 1.4219 -6 0 4 2 66.06 2.35 1.4144 3 5 0 4 66.42 1.94 1.4076 2 4 5 4 66.48 1.15 1.4064 -5 2 5 4 66.62 1.63 1.4037 -2 5 3 4 67.25 1.63 1.3922 4 4 3 4 67.45 1.79 1.3885 -3 2 7 4 67.61 1.49 1.3857 -2 0 8 2 67.61 2.41 1.3856 2 5 3 4 67.75 1.06 1.3831 0 3 7 4 67.85 1.02 1.3813 -3 5 2 4 69.13 2.18 1.3589 1 3 7 4 69.14 1.38 1.3587 3 3 6 4 69.15 2.00 1.3585 6 3 0 4 69.83 1.76 1.3468 6 2 3 4 69.90 1.92 1.3457 -5 4 2 4 70.21 1.29 1.3406 2 0 8 2 70.23 2.09 1.3402 7 0 1 2 70.37 1.59 1.3379 -6 2 4 4 70.87 1.10 1.3298 3 4 5 4 71.36 3.17 1.3217 2 1 8 4 71.39 1.76 1.3213 7 1 1 4 72.31 1.30 1.3067 -5 3 5 4 72.46 5.56 1.3044 1 6 0 4 72.58 2.68 1.3026 4 5 1 4 74.45 1.33 1.2743 -5 0 7 2 74.50 1.70 1.2737 -1 6 2 4 74.65 1.66 1.2714 5 4 3 4 74.81 1.84 1.2691 7 2 1 4 75.58 1.37 1.2581 -5 1 7 4 76.06 1.32 1.2514 0 3 8 4 76.75 1.02 1.2419 4 4 5 4 76.78 1.09 1.2414 2 5 5 4 77.45 1.19 1.2323 1 3 8 4 77.80 1.60 1.2277 -2 4 7 4 78.71 1.07 1.2157 5 5 0 4 78.94 1.20 1.2128 -5 2 7 4 79.32 1.24 1.2079 7 3 0 4 80.21 1.70 1.1968 7 2 3 4 80.35 3.05 1.1949 -3 6 2 4 80.37 1.14 1.1947 2 3 8 4 80.80 1.61 1.1895 4 0 8 2 81.10 1.11 1.1858 -3 1 9 4 82.52 3.34 1.1690 6 1 6 4 82.82 2.17 1.1656 -8 1 2 4 83.32 2.15 1.1597 6 4 3 4 83.64 2.67 1.1562 -4 5 5 4 85.13 2.09 1.1397 0 6 5 4 85.19 1.85 1.1390 4 2 8 4 85.31 1.21 1.1377 0 0 10 2 85.75 1.13 1.1330 0 5 7 4 88.90 1.38 1.1009 2 6 5 4 89.66 1.80 1.0935 4 6 3 4 89.68 1.32 1.0933 0 2 10 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.