Phosphoferrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090058 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 CELL PARAMETERS: 9.5240 10.1290 8.6900 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: 14.26689236 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.79 3.39 6.4194 1 0 1 16.35 20.32 5.4222 1 1 1 17.51 45.88 5.0645 0 2 0 18.63 30.47 4.7620 2 0 0 20.44 4.54 4.3450 0 0 2 20.61 30.34 4.3095 2 1 0 22.36 7.49 3.9761 1 2 1 23.04 1.56 3.8608 2 1 1 25.68 17.33 3.4693 2 2 0 27.04 2.89 3.2977 0 2 2 27.69 100.00 3.2220 2 2 1 27.79 36.55 3.2097 2 0 2 28.65 28.99 3.1162 1 2 2 29.19 6.12 3.0598 2 1 2 29.90 4.95 2.9882 1 3 1 29.97 6.61 2.9819 3 0 1 32.30 15.56 2.7713 1 0 3 32.51 35.98 2.7543 2 3 0 33.04 11.30 2.7111 2 2 2 33.52 26.27 2.6731 1 1 3 34.15 1.23 2.6256 2 3 1 34.92 1.48 2.5696 3 2 1 34.95 5.27 2.5673 1 3 2 35.71 9.49 2.5144 0 2 3 36.15 19.99 2.4850 3 1 2 36.98 27.12 2.4311 1 2 3 36.98 3.68 2.4311 0 4 1 38.21 11.41 2.3556 1 4 1 40.27 14.29 2.2395 4 1 1 40.35 16.97 2.2350 3 3 1 41.26 11.64 2.1878 0 4 2 41.57 3.73 2.1725 0 0 4 41.71 3.87 2.1653 2 4 1 42.19 1.78 2.1421 1 3 3 42.23 2.77 2.1398 3 0 3 42.39 14.16 2.1323 1 4 2 43.21 2.30 2.0936 3 1 3 43.26 1.33 2.0914 4 2 1 43.66 1.72 2.0732 1 1 4 44.37 8.51 2.0416 3 3 2 45.44 2.96 1.9960 2 3 3 45.63 4.02 1.9880 2 4 2 45.91 1.68 1.9765 2 0 4 46.05 16.44 1.9711 3 2 3 46.68 6.54 1.9458 4 3 0 46.83 5.79 1.9399 2 1 4 47.08 8.01 1.9304 4 2 2 47.08 9.45 1.9302 3 4 1 47.91 2.57 1.8988 4 3 1 48.95 5.54 1.8606 5 0 1 49.83 3.79 1.8300 5 1 1 50.50 4.53 1.8074 3 3 3 50.63 1.36 1.8029 1 5 2 50.67 1.39 1.8015 3 4 2 51.78 3.43 1.7654 3 1 4 52.39 4.83 1.7465 5 2 1 52.96 1.29 1.7289 4 2 3 53.28 5.77 1.7192 5 1 2 53.60 3.21 1.7098 1 0 5 53.74 5.73 1.7057 2 3 4 54.34 2.10 1.6882 0 6 0 54.42 1.17 1.6859 1 1 5 55.73 3.86 1.6494 5 2 2 55.75 6.02 1.6488 0 4 4 55.93 5.17 1.6439 0 2 5 56.25 1.13 1.6354 1 5 3 56.29 1.28 1.6344 3 4 3 56.35 11.32 1.6327 1 6 1 56.47 3.50 1.6296 5 3 1 56.65 1.56 1.6247 1 4 4 56.84 7.60 1.6199 1 2 5 57.15 1.50 1.6119 2 1 5 57.18 2.42 1.6110 4 4 2 57.42 1.35 1.6048 4 0 4 57.94 1.75 1.5915 5 0 3 57.96 1.36 1.5911 2 6 0 58.03 10.82 1.5894 3 5 2 58.20 2.04 1.5851 4 1 4 58.67 2.71 1.5736 0 6 2 58.72 4.56 1.5722 5 1 3 58.89 1.71 1.5682 6 1 0 58.92 2.20 1.5676 2 5 3 59.02 2.41 1.5651 2 6 1 59.31 12.41 1.5581 2 4 4 59.49 3.25 1.5539 2 2 5 59.55 2.80 1.5525 1 6 2 60.52 4.93 1.5299 4 2 4 60.72 1.03 1.5253 1 3 5 60.75 2.75 1.5245 3 0 5 60.99 13.20 1.5192 4 5 1 61.51 2.17 1.5075 3 1 5 61.88 1.58 1.4994 5 4 1 62.21 2.88 1.4922 6 2 1 63.30 3.46 1.4691 3 6 1 64.26 5.93 1.4494 4 3 4 64.32 2.00 1.4483 0 0 6 64.76 2.03 1.4396 5 3 3 64.91 1.35 1.4365 6 3 0 65.88 4.35 1.4178 1 1 6 65.92 1.08 1.4170 1 4 5 66.04 1.14 1.4147 2 5 4 67.34 1.87 1.3905 4 1 5 67.40 1.07 1.3894 3 3 5 67.61 1.17 1.3857 2 0 6 67.67 3.25 1.3845 2 7 0 67.98 3.23 1.3791 6 1 3 68.02 1.94 1.3782 5 2 4 68.04 3.01 1.3779 1 2 6 68.84 1.20 1.3639 6 3 2 69.80 1.88 1.3475 5 4 3 69.99 5.41 1.3442 7 0 1 70.45 1.31 1.3365 2 2 6 70.67 2.24 1.3330 0 6 4 70.90 1.27 1.3291 6 4 1 71.52 2.00 1.3191 2 7 2 71.92 1.52 1.3128 4 6 2 72.79 1.38 1.2992 7 2 1 73.82 2.30 1.2837 2 6 4 73.89 1.18 1.2827 1 7 3 73.95 1.99 1.2817 6 0 4 74.67 1.16 1.2712 2 5 5 76.42 1.14 1.2464 1 4 6 76.70 2.56 1.2425 6 2 4 77.51 1.75 1.2315 7 0 3 77.69 1.04 1.2291 3 6 4 78.91 1.05 1.2131 5 6 2 79.03 1.32 1.2117 2 8 1 79.49 3.34 1.2058 1 8 2 81.77 1.63 1.1778 2 8 2 82.49 2.19 1.1693 1 5 6 83.62 1.32 1.1564 6 6 0 83.85 1.77 1.1538 4 5 5 84.04 1.43 1.1516 1 8 3 84.44 1.37 1.1473 6 5 3 84.63 1.90 1.1451 5 4 5 88.23 3.24 1.1075 7 4 3 88.27 1.12 1.1071 1 4 7 89.63 2.37 1.0938 3 3 7 89.82 1.18 1.0920 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.