Leucophosphite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080126 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: 9.7550 9.6680 9.7780 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 WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 20.64902212 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.63 8.19 7.6119 -1 0 1 13.03 14.01 6.7940 0 1 1 13.05 33.65 6.7859 1 1 0 14.48 15.99 6.1191 1 0 1 14.81 100.00 5.9807 -1 1 1 17.15 9.28 5.1705 1 1 1 18.35 1.07 4.8340 0 2 0 18.58 1.58 4.7748 0 0 2 18.63 8.28 4.7635 2 0 0 20.59 3.31 4.3129 0 2 1 20.60 11.61 4.3108 1 2 0 20.75 11.60 4.2811 0 1 2 20.79 20.07 4.2730 2 1 0 21.05 9.83 4.2209 -1 1 2 21.08 2.99 4.2150 -2 1 1 21.78 12.79 4.0807 -1 2 1 23.45 4.21 3.7932 1 2 1 24.38 2.92 3.6508 1 1 2 25.15 3.05 3.5414 -2 1 2 26.23 4.59 3.3970 0 2 2 27.57 4.14 3.2353 -1 0 3 27.63 1.12 3.2283 -3 0 1 29.16 2.71 3.0621 -3 1 1 29.23 14.15 3.0553 1 2 2 29.25 4.19 3.0535 0 3 1 29.25 1.81 3.0531 2 2 1 29.25 5.47 3.0527 1 3 0 29.54 6.22 3.0235 0 1 3 29.61 3.60 3.0171 3 1 0 29.88 7.30 2.9903 -2 2 2 30.11 12.59 2.9677 -1 3 1 30.65 6.08 2.9169 2 1 2 31.37 4.40 2.8514 1 3 1 31.54 5.56 2.8364 3 0 1 31.65 12.72 2.8271 -2 1 3 31.68 5.11 2.8242 -3 1 2 32.91 9.45 2.7217 3 1 1 33.32 12.04 2.6887 -1 2 3 33.38 1.52 2.6847 -3 2 1 33.57 2.56 2.6692 2 3 0 33.74 17.76 2.6564 -1 3 2 34.70 4.67 2.5852 2 2 2 35.38 2.03 2.5373 -3 0 3 35.60 4.06 2.5221 -2 2 3 35.99 4.44 2.4952 1 3 2 36.54 2.90 2.4594 -2 3 2 36.69 4.48 2.4494 1 2 3 36.74 1.08 2.4464 3 2 1 37.20 1.75 2.4170 0 4 0 37.68 1.04 2.3874 0 0 4 37.77 4.14 2.3818 4 0 0 38.37 3.55 2.3458 -2 0 4 38.38 1.21 2.3453 2 1 3 38.42 1.43 2.3431 0 4 1 38.42 1.14 2.3428 1 4 0 38.85 1.10 2.3178 0 1 4 39.80 1.69 2.2647 0 3 3 41.49 4.39 2.1763 -4 2 1 41.91 1.46 2.1554 2 4 0 42.07 3.25 2.1479 -2 4 1 42.08 3.68 2.1475 4 1 1 42.45 1.33 2.1292 3 3 1 43.26 2.75 2.0915 -3 1 4 43.96 2.76 2.0599 2 4 1 45.17 1.47 2.0074 1 2 4 45.45 3.99 1.9958 3 1 3 45.50 1.35 1.9936 -3 3 3 46.10 2.20 1.9690 4 0 2 46.92 1.42 1.9363 -1 4 3 46.96 1.22 1.9348 -3 4 1 47.04 1.18 1.9316 2 1 4 47.22 2.83 1.9250 0 4 3 47.26 1.29 1.9233 3 4 0 47.47 1.74 1.9154 4 3 0 47.80 1.30 1.9030 -4 0 4 47.97 6.27 1.8966 -2 3 4 48.01 1.21 1.8951 0 5 1 48.30 1.18 1.8842 -2 1 5 48.40 1.36 1.8806 -5 1 2 48.66 1.40 1.8712 -2 4 3 49.96 3.51 1.8254 2 2 4 50.17 1.75 1.8184 -3 0 5 50.45 1.17 1.8090 -5 2 1 50.84 1.77 1.7960 5 0 1 50.95 2.03 1.7922 0 5 2 51.09 1.29 1.7877 -1 5 2 51.11 1.48 1.7870 -3 1 5 51.18 1.00 1.7847 -5 1 3 51.21 2.91 1.7840 -3 3 4 51.56 1.27 1.7727 5 2 0 52.27 2.17 1.7501 -3 4 3 53.39 1.58 1.7162 -4 4 1 53.63 2.94 1.7091 4 1 3 53.64 1.92 1.7086 3 4 2 54.51 2.97 1.6835 5 2 1 54.57 1.21 1.6817 2 3 4 54.62 1.46 1.6802 4 3 2 54.92 2.14 1.6717 -1 3 5 55.35 3.44 1.6598 -1 5 3 55.39 1.84 1.6588 -3 5 1 55.61 1.02 1.6526 0 5 3 55.65 1.01 1.6515 -4 1 5 56.13 1.03 1.6386 -4 3 4 56.30 1.39 1.6342 4 2 3 57.06 1.93 1.6142 -6 0 2 58.06 2.33 1.5888 1 6 0 58.09 1.18 1.5878 6 0 0 58.33 2.99 1.5820 -5 3 3 58.77 2.70 1.5712 1 3 5 58.87 1.67 1.5688 5 3 1 58.95 1.81 1.5669 6 1 0 60.03 1.45 1.5412 -6 1 3 60.34 2.55 1.5340 -2 2 6 60.67 1.44 1.5264 2 6 0 62.02 1.24 1.4964 5 4 0 62.25 1.55 1.4913 2 6 1 62.27 1.27 1.4910 -4 5 2 63.82 2.85 1.4585 4 2 4 64.09 2.18 1.4529 -1 3 6 65.15 1.79 1.4318 5 2 3 66.03 1.02 1.4148 -2 6 3 66.65 1.26 1.4033 3 5 3 70.51 1.19 1.3357 -7 2 1 70.51 1.10 1.3356 0 6 4 71.06 1.24 1.3265 2 7 0 71.91 1.40 1.3130 -3 4 6 77.43 1.14 1.2326 2 1 7 78.62 1.06 1.2169 3 3 6 86.05 1.28 1.1298 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.