Phosphoferrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130690 Moore P B, Araki T Inorganic Chemistry 15 (1976) 316-321 A mixed-valence solid-solution series: Crystal structures of phosphoferrite, Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2 Locality: synthetic _database_code_amcsd 0012680 CELL PARAMETERS: 9.4884 10.0890 8.6920 90.000 90.000 90.000 SPACE GROUP: Pbna ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.720 Fe 0.06348 0.09782 0.63668 1.000 0.700 P 0.20288 0.10670 0.29122 1.000 0.500 O 0.21539 0.25627 0.33460 1.000 0.810 O 0.10316 0.03661 0.40657 1.000 0.800 O 0.35040 0.04224 0.29614 1.000 0.850 O 0.14429 0.09993 0.12530 1.000 0.900 O -0.08684 0.25000 0.50000 1.000 1.490 O -0.02832 0.32797 0.14766 1.000 0.820 H -0.13400 0.20000 0.44600 1.000 1.000 H -0.10000 0.31000 0.15600 1.000 1.000 H 0.02300 0.26800 0.13300 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 14.34374091 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.82 3.42 6.4093 1 0 1 16.39 20.41 5.4099 1 1 1 17.58 45.88 5.0445 0 2 0 18.70 30.49 4.7442 2 0 0 20.44 4.59 4.3460 0 0 2 20.69 30.34 4.2932 2 1 0 22.43 7.51 3.9640 1 2 1 23.11 1.57 3.8493 2 1 1 25.78 17.32 3.4559 2 2 0 27.08 2.91 3.2926 0 2 2 27.78 100.00 3.2114 2 2 1 27.84 36.74 3.2046 2 0 2 28.70 29.13 3.1106 1 2 2 29.24 6.14 3.0543 2 1 2 30.01 4.95 2.9779 1 3 1 30.07 6.61 2.9722 3 0 1 32.31 15.71 2.7710 1 0 3 32.64 35.89 2.7436 2 3 0 33.12 11.34 2.7050 2 2 2 33.54 26.49 2.6721 1 1 3 34.27 1.23 2.6164 2 3 1 35.04 5.27 2.5610 1 3 2 35.04 1.48 2.5607 3 2 1 35.74 9.56 2.5124 0 2 3 36.24 20.03 2.4789 3 1 2 37.01 27.29 2.4287 1 2 3 37.11 3.66 2.4223 0 4 1 38.35 11.41 2.3470 1 4 1 40.42 14.27 2.2317 4 1 1 40.51 16.92 2.2271 3 3 1 41.39 11.64 2.1815 0 4 2 41.56 3.77 2.1730 0 0 4 41.87 3.86 2.1574 2 4 1 42.26 1.79 2.1386 1 3 3 42.30 2.79 2.1364 3 0 3 42.52 14.14 2.1260 1 4 2 43.29 2.31 2.0901 3 1 3 43.42 1.32 2.0840 4 2 1 43.66 1.73 2.0730 1 1 4 44.51 8.49 2.0356 3 3 2 45.53 2.97 1.9922 2 3 3 45.78 4.01 1.9820 2 4 2 45.94 1.69 1.9756 2 0 4 46.14 16.47 1.9673 3 2 3 46.86 5.83 1.9388 2 1 4 46.87 6.51 1.9384 4 3 0 47.23 8.00 1.9246 4 2 2 47.27 9.40 1.9231 3 4 1 48.09 2.56 1.8919 4 3 1 49.14 5.52 1.8540 5 0 1 50.02 3.77 1.8235 5 1 1 50.62 4.53 1.8033 3 3 3 50.81 1.36 1.7970 1 5 2 50.85 1.39 1.7958 3 4 2 51.85 3.45 1.7634 3 1 4 52.59 4.81 1.7402 5 2 1 53.10 1.29 1.7248 4 2 3 53.46 5.76 1.7138 5 1 2 53.60 3.24 1.7099 1 0 5 53.82 5.75 1.7034 2 3 4 54.42 1.18 1.6859 1 1 5 54.58 2.09 1.6815 0 6 0 55.85 6.04 1.6463 0 4 4 55.92 3.85 1.6442 5 2 2 55.95 5.22 1.6435 0 2 5 56.41 1.12 1.6312 1 5 3 56.44 1.28 1.6302 3 4 3 56.59 11.25 1.6265 1 6 1 56.69 3.48 1.6236 5 3 1 56.75 1.57 1.6221 1 4 4 56.85 7.66 1.6194 1 2 5 57.17 1.51 1.6113 2 1 5 57.39 2.41 1.6057 4 4 2 57.52 1.36 1.6023 4 0 4 58.11 1.74 1.5875 5 0 3 58.21 1.35 1.5849 2 6 0 58.24 10.78 1.5841 3 5 2 58.31 2.05 1.5825 4 1 4 58.89 2.70 1.5682 0 6 2 58.89 4.55 1.5682 5 1 3 59.09 2.20 1.5633 2 5 3 59.13 1.70 1.5623 6 1 0 59.27 2.39 1.5592 2 6 1 59.43 12.44 1.5553 2 4 4 59.53 3.27 1.5530 2 2 5 59.77 2.79 1.5472 1 6 2 60.64 4.94 1.5271 4 2 4 60.77 1.03 1.5242 1 3 5 60.80 2.77 1.5234 3 0 5 61.24 13.12 1.5135 4 5 1 61.56 2.19 1.5064 3 1 5 62.14 1.57 1.4938 5 4 1 62.47 2.86 1.4868 6 2 1 63.57 3.44 1.4635 3 6 1 64.30 2.02 1.4487 0 0 6 64.41 5.94 1.4465 4 3 4 64.96 2.03 1.4356 5 3 3 65.19 1.35 1.4311 6 3 0 65.87 4.39 1.4179 1 1 6 66.01 1.09 1.4153 1 4 5 66.20 1.14 1.4117 2 5 4 67.43 1.88 1.3888 4 1 5 67.50 1.08 1.3877 3 3 5 67.62 1.18 1.3855 2 0 6 67.98 3.22 1.3791 2 7 0 68.06 3.04 1.3776 1 2 6 68.19 1.95 1.3752 5 2 4 68.20 3.22 1.3751 6 1 3 69.10 1.20 1.3593 6 3 2 70.03 1.87 1.3435 5 4 3 70.29 5.37 1.3393 7 0 1 70.48 1.32 1.3360 2 2 6 70.86 2.24 1.3298 0 6 4 71.21 1.26 1.3242 6 4 1 71.82 1.99 1.3145 2 7 2 72.22 1.51 1.3082 4 6 2 73.10 1.38 1.2945 7 2 1 74.03 2.30 1.2805 2 6 4 74.16 1.18 1.2787 1 7 3 74.16 1.99 1.2786 6 0 4 74.82 1.16 1.2690 2 5 5 76.49 1.15 1.2453 1 4 6 76.92 2.56 1.2394 6 2 4 77.79 1.74 1.2278 7 0 3 77.93 1.04 1.2259 3 6 4 79.24 1.05 1.2089 5 6 2 79.39 1.32 1.2070 2 8 1 79.83 3.32 1.2014 1 8 2 82.13 1.63 1.1735 2 8 2 82.62 2.21 1.1678 1 5 6 84.01 1.32 1.1520 6 6 0 84.06 1.78 1.1515 4 5 5 84.39 1.43 1.1478 1 8 3 84.77 1.37 1.1436 6 5 3 84.85 1.90 1.1427 5 4 5 88.34 1.13 1.1064 1 4 7 88.59 3.24 1.1039 7 4 3 89.70 2.38 1.0931 3 3 7 90.00 1.18 1.0903 1 6 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.