Leucophosphite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060338 Moore P B American Mineralogist 57 (1972) 397-410 Octahedral tetramer in the crystal structure of leucophosphite, K2[Fe4(OH)2(H2O)2(PO4)4].2H2O CELL PARAMETERS: 9.7450 9.6500 9.7160 90.000 102.410 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) K 0.10100 0.19580 0.51710 1.000 1.880 Fe 0.36950 0.55120 0.39190 1.000 0.260 Fe 0.30970 0.22780 0.59690 1.000 0.280 P 0.35480 0.52850 0.70940 1.000 0.420 P 0.12870 0.32210 0.28940 1.000 0.430 O 0.30090 0.59350 0.56320 1.000 0.690 O 0.17530 0.12070 0.67440 1.000 0.740 O 0.48450 0.49290 0.26090 1.000 0.680 O 0.28380 0.38640 0.71620 1.000 0.770 O 0.15530 0.26870 0.43990 1.000 0.950 O 0.19520 0.46790 0.28540 1.000 0.690 O 0.30500 0.72750 0.30540 1.000 0.880 O 0.47100 0.16230 0.73510 1.000 0.850 OH 0.43860 0.35680 0.49660 1.000 0.550 Wa 0.34320 0.04640 0.48910 1.000 1.530 Wa 0.53350 0.15310 0.31000 1.000 1.810 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 20.92253759 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.66 / 11.69 8.19 / 4.09 7.5839 -1 0 1 13.05 / 13.09 33.78 / 16.89 6.7762 1 1 0 13.07 / 13.11 13.97 / 6.99 6.7659 0 1 1 14.52 / 14.55 15.97 / 7.98 6.0965 1 0 1 14.84 / 14.88 100.00 / 50.00 5.9628 -1 1 1 17.19 / 17.23 9.28 / 4.64 5.1541 1 1 1 18.37 / 18.42 1.07 / 0.53 4.8250 0 2 0 18.63 / 18.68 8.32 / 4.16 4.7587 2 0 0 18.69 / 18.73 1.57 / 0.78 4.7445 0 0 2 20.62 / 20.67 11.64 / 5.82 4.3035 1 2 0 20.63 / 20.69 3.31 / 1.66 4.3009 0 2 1 20.80 / 20.85 20.15 / 10.08 4.2679 2 1 0 20.85 / 20.90 11.53 / 5.76 4.2577 0 1 2 21.10 / 21.15 3.00 / 1.50 4.2075 -2 1 1 21.13 / 21.19 9.78 / 4.89 4.2002 -1 1 2 21.81 / 21.87 12.80 / 6.40 4.0709 -1 2 1 23.49 / 23.55 4.20 / 2.10 3.7834 1 2 1 24.47 / 24.54 2.91 / 1.45 3.6340 1 1 2 25.21 / 25.28 3.05 / 1.52 3.5292 -2 1 2 26.32 / 26.39 4.56 / 2.28 3.3830 0 2 2 27.64 / 27.71 1.13 / 0.56 3.2243 -3 0 1 27.72 / 27.79 4.10 / 2.05 3.2155 -1 0 3 29.18 / 29.25 2.72 / 1.36 3.0581 -3 1 1 29.28 / 29.36 5.49 / 2.74 3.0473 1 3 0 29.29 / 29.37 1.81 / 0.91 3.0466 2 2 1 29.29 / 29.37 4.19 / 2.10 3.0464 0 3 1 29.32 / 29.39 14.09 / 7.05 3.0438 1 2 2 29.62 / 29.69 3.62 / 1.81 3.0138 3 1 0 29.70 / 29.77 6.16 / 3.08 3.0057 0 1 3 29.95 / 30.02 7.29 / 3.65 2.9814 -2 2 2 30.15 / 30.23 12.61 / 6.30 2.9613 -1 3 1 30.73 / 30.81 6.06 / 3.03 2.9067 2 1 2 31.42 / 31.50 4.40 / 2.20 2.8449 1 3 1 31.57 / 31.65 5.57 / 2.79 2.8313 3 0 1 31.73 / 31.81 5.11 / 2.56 2.8175 -3 1 2 31.77 / 31.86 12.63 / 6.32 2.8139 -2 1 3 32.94 / 33.03 9.47 / 4.73 2.7168 3 1 1 33.40 / 33.48 1.53 / 0.76 2.6808 -3 2 1 33.46 / 33.55 11.95 / 5.98 2.6758 -1 2 3 33.60 / 33.69 2.57 / 1.29 2.6649 2 3 0 33.82 / 33.91 17.70 / 8.85 2.6482 -1 3 2 34.78 / 34.87 4.66 / 2.33 2.5770 2 2 2 35.48 / 35.57 2.02 / 1.01 2.5280 -3 0 3 35.72 / 35.81 4.04 / 2.02 2.5117 -2 2 3 36.08 / 36.17 4.42 / 2.21 2.4874 1 3 2 36.60 / 36.70 2.89 / 1.45 2.4530 -2 3 2 36.77 / 36.87 1.08 / 0.54 2.4419 3 2 1 36.83 / 36.93 4.45 / 2.23 2.4381 1 2 3 37.24 / 37.34 1.76 / 0.88 2.4125 0 4 0 37.78 / 37.88 4.15 / 2.08 2.3793 4 0 0 37.90 / 37.99 1.02 / 0.51 2.3722 0 0 4 38.46 / 38.56 1.14 / 0.57 2.3385 1 4 0 38.47 / 38.57 1.44 / 0.72 2.3381 0 4 1 38.52 / 38.62 1.21 / 0.60 2.3350 2 1 3 38.56 / 38.66 3.51 / 1.76 2.3326 -2 0 4 39.07 / 39.17 1.09 / 0.54 2.3037 0 1 4 39.94 / 40.05 1.68 / 0.84 2.2553 0 3 3 41.51 / 41.62 4.40 / 2.20 2.1736 -4 2 1 41.95 / 42.06 1.46 / 0.73 2.1518 2 4 0 42.11 / 42.22 3.69 / 1.84 2.1441 4 1 1 42.11 / 42.22 3.25 / 1.63 2.1439 -2 4 1 42.50 / 42.61 1.34 / 0.67 2.1253 3 3 1 43.43 / 43.54 2.73 / 1.36 2.0820 -3 1 4 44.01 / 44.12 2.75 / 1.38 2.0558 2 4 1 45.37 / 45.49 1.46 / 0.73 1.9971 1 2 4 45.58 / 45.70 3.97 / 1.98 1.9885 3 1 3 45.60 / 45.72 1.34 / 0.67 1.9876 -3 3 3 46.17 / 46.29 2.19 / 1.10 1.9644 4 0 2 47.00 / 47.13 1.22 / 0.61 1.9316 -3 4 1 47.05 / 47.18 1.41 / 0.71 1.9297 -1 4 3 47.25 / 47.37 1.17 / 0.58 1.9221 2 1 4 47.30 / 47.42 1.29 / 0.64 1.9203 3 4 0 47.35 / 47.48 2.82 / 1.41 1.9182 0 4 3 47.49 / 47.62 1.74 / 0.87 1.9129 4 3 0 47.94 / 48.07 1.29 / 0.65 1.8960 -4 0 4 48.07 / 48.20 1.21 / 0.61 1.8913 0 5 1 48.15 / 48.27 6.22 / 3.11 1.8884 -2 3 4 48.43 / 48.56 1.37 / 0.68 1.8779 -5 1 2 48.56 / 48.69 1.16 / 0.58 1.8733 -2 1 5 48.78 / 48.91 1.39 / 0.70 1.8654 -2 4 3 50.17 / 50.30 3.48 / 1.74 1.8170 2 2 4 50.41 / 50.54 1.73 / 0.87 1.8089 -3 0 5 50.46 / 50.60 1.17 / 0.59 1.8070 -5 2 1 50.87 / 51.01 1.77 / 0.89 1.7934 5 0 1 51.05 / 51.18 2.02 / 1.01 1.7877 0 5 2 51.18 / 51.31 1.28 / 0.64 1.7834 -1 5 2 51.26 / 51.39 1.00 / 0.50 1.7809 -5 1 3 51.35 / 51.49 1.46 / 0.73 1.7779 -3 1 5 51.37 / 51.51 2.89 / 1.45 1.7773 -3 3 4 51.57 / 51.71 1.27 / 0.64 1.7707 5 2 0 52.38 / 52.52 2.16 / 1.08 1.7453 -3 4 3 53.42 / 53.57 1.58 / 0.79 1.7137 -4 4 1 53.73 / 53.87 1.92 / 0.96 1.7046 3 4 2 53.75 / 53.90 2.93 / 1.47 1.7039 4 1 3 54.54 / 54.69 2.98 / 1.49 1.6811 5 2 1 54.70 / 54.85 1.46 / 0.73 1.6765 4 3 2 54.77 / 54.92 1.19 / 0.60 1.6746 2 3 4 55.18 / 55.33 2.11 / 1.06 1.6631 -1 3 5 55.44 / 55.59 1.84 / 0.92 1.6560 -3 5 1 55.48 / 55.63 3.43 / 1.71 1.6548 -1 5 3 55.75 / 55.90 1.01 / 0.50 1.6475 0 5 3 56.28 / 56.43 1.03 / 0.51 1.6333 -4 3 4 56.42 / 56.58 1.38 / 0.69 1.6294 4 2 3 57.08 / 57.24 1.93 / 0.96 1.6122 -6 0 2 58.10 / 58.26 1.19 / 0.59 1.5862 6 0 0 58.12 / 58.28 2.33 / 1.17 1.5858 1 6 0 58.41 / 58.57 2.99 / 1.49 1.5787 -5 3 3 58.91 / 59.07 1.67 / 0.84 1.5664 5 3 1 58.96 / 59.12 1.82 / 0.91 1.5652 6 1 0 59.04 / 59.20 2.66 / 1.33 1.5634 1 3 5 60.09 / 60.25 1.45 / 0.73 1.5385 -6 1 3 60.66 / 60.83 2.51 / 1.25 1.5253 -2 2 6 60.74 / 60.90 1.44 / 0.72 1.5237 2 6 0 62.06 / 62.23 1.24 / 0.62 1.4943 5 4 0 62.33 / 62.50 1.55 / 0.77 1.4884 2 6 1 62.34 / 62.51 1.27 / 0.64 1.4883 -4 5 2 64.01 / 64.19 2.83 / 1.41 1.4533 4 2 4 64.43 / 64.61 2.14 / 1.07 1.4450 -1 3 6 65.28 / 65.46 1.78 / 0.89 1.4281 5 2 3 66.16 / 66.35 1.02 / 0.51 1.4112 -2 6 3 66.79 / 66.98 1.26 / 0.63 1.3994 3 5 3 70.52 / 70.72 1.19 / 0.60 1.3343 -7 2 1 70.71 / 70.91 1.09 / 0.54 1.3312 0 6 4 71.14 / 71.35 1.24 / 0.62 1.3241 2 7 0 72.22 / 72.42 1.39 / 0.69 1.3071 -3 4 6 77.88 / 78.11 1.13 / 0.56 1.2256 2 1 7 78.97 / 79.21 1.05 / 0.53 1.2113 3 3 6 86.23 / 86.49 1.27 / 0.64 1.1271 0 8 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.