Alluaudite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100070 Hatert F, Rebbouh L, Hermann R P, Fransolet A M, Long G J, Grandjean F American Mineralogist 90 (2005) 653-662 Crystal chemistry of the hydrothermally synthesized Na2(Mn1-xFe2+x)2Fe3+(PO4)3 alluaudite-type solid solution Sample: Na2Mn1.5Fe2+0.5Fe3+(PO4)3 (x = 0.25) _database_code_amcsd 0003755 CELL PARAMETERS: 11.8680 12.5120 6.4040 90.000 114.000 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 -0.01300 0.25000 0.678 1.000 Na 0.50000 0.00000 0.00000 0.822 1.800 Mn 0.50000 0.00000 0.00000 0.178 1.800 Mn 0.00000 0.26760 0.25000 0.940 1.000 Na 0.00000 0.26760 0.25000 0.060 1.000 Mn 0.27790 0.65570 0.36230 0.210 0.600 Fe 0.27790 0.65570 0.36230 0.750 0.600 P 0.00000 -0.28220 0.25000 1.000 0.900 P 0.23430 -0.10740 0.13000 1.000 0.900 O 0.45930 0.71090 0.53500 1.000 0.500 O 0.10430 0.63830 0.24900 1.000 0.500 O 0.33600 0.67020 0.11500 1.000 0.500 O 0.12930 0.39800 0.33200 1.000 0.500 O 0.22790 0.82570 0.31800 1.000 0.500 O 0.32620 0.50170 0.38800 1.000 0.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 13.62089564 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.80 3.74 8.1937 1 1 0 14.16 64.07 6.2560 0 2 0 16.35 24.07 5.4210 2 0 0 20.79 4.03 4.2730 0 2 1 21.20 11.48 4.1909 1 1 1 21.69 4.97 4.0969 2 2 0 22.34 4.72 3.9795 -2 2 1 25.57 1.73 3.4839 -1 3 1 25.66 27.54 3.4721 3 1 0 28.54 3.73 3.1280 0 4 0 29.09 39.20 3.0698 -1 1 2 29.36 8.04 3.0424 1 3 1 30.56 16.02 2.9252 0 0 2 31.36 29.29 2.8528 -3 1 2 31.61 2.29 2.8307 -3 3 1 31.65 13.00 2.8268 -2 2 2 32.46 14.92 2.7585 0 4 1 32.79 6.23 2.7312 3 3 0 33.05 39.99 2.7105 4 0 0 33.06 100.00 2.7093 2 4 0 33.51 5.94 2.6745 -2 4 1 33.83 11.64 2.6498 0 2 2 34.79 13.99 2.5787 -4 0 2 34.82 3.03 2.5765 3 1 1 35.60 39.07 2.5220 -1 3 2 35.62 20.61 2.5205 1 1 2 36.11 10.49 2.4871 4 2 0 37.73 5.79 2.3841 -4 2 2 38.69 5.41 2.3275 -1 5 1 39.39 2.08 2.2875 2 4 1 40.52 1.40 2.2264 3 3 1 40.52 1.20 2.2261 -2 4 2 41.22 2.84 2.1899 1 3 2 42.30 11.25 2.1365 5 1 0 43.39 6.67 2.0853 0 6 0 43.44 23.82 2.0830 -3 1 3 44.01 10.39 2.0573 3 5 0 44.22 1.64 2.0484 4 4 0 44.32 1.09 2.0439 -1 1 3 45.59 1.45 1.9897 -4 4 2 46.18 10.14 1.9657 -5 3 2 46.24 1.28 1.9634 -1 5 2 46.67 9.14 1.9463 2 6 0 47.16 3.80 1.9273 -6 0 2 47.24 8.28 1.9239 5 3 0 47.80 2.22 1.9029 -3 5 2 48.29 1.69 1.8845 -3 3 3 48.52 1.02 1.8762 -6 2 1 49.49 3.12 1.8418 -6 2 2 50.30 6.96 1.8138 3 5 1 50.34 2.52 1.8125 2 4 2 50.90 2.69 1.7940 1 5 2 51.05 8.44 1.7891 5 1 1 51.90 3.61 1.7616 -2 4 3 52.39 13.50 1.7464 3 3 2 52.53 5.75 1.7419 -2 6 2 53.25 5.25 1.7203 -1 7 1 55.16 3.58 1.6650 -6 4 1 55.39 1.29 1.6586 5 3 1 55.43 1.69 1.6577 -6 2 3 55.72 2.47 1.6497 1 3 3 56.05 11.44 1.6408 -6 4 2 56.84 3.07 1.6198 4 2 2 57.06 3.80 1.6142 -3 5 3 57.77 6.68 1.5958 -1 5 3 58.27 15.48 1.5833 -2 0 4 58.32 1.71 1.5822 2 2 3 59.04 13.02 1.5647 6 4 0 59.06 1.81 1.5640 0 8 0 59.70 1.70 1.5488 -7 1 3 60.20 3.60 1.5371 7 1 0 60.69 9.40 1.5259 -3 7 2 60.74 2.33 1.5249 -5 1 4 60.82 1.49 1.5231 -1 1 4 61.36 5.82 1.5109 0 8 1 61.74 3.80 1.5025 -5 5 3 62.01 1.77 1.4967 -2 8 1 62.75 8.06 1.4807 -8 0 2 62.84 3.98 1.4788 3 7 1 62.88 1.63 1.4780 4 4 2 63.36 8.63 1.4680 1 7 2 63.37 2.32 1.4678 5 1 2 63.48 2.26 1.4653 5 5 1 63.66 1.62 1.4618 -7 3 3 64.14 4.90 1.4520 7 3 0 64.28 1.36 1.4492 2 4 3 64.65 1.31 1.4417 -5 3 4 64.69 4.44 1.4409 -8 2 2 64.73 1.24 1.4401 -1 3 4 65.90 1.70 1.4175 2 8 1 66.01 3.45 1.4154 -6 6 2 66.11 6.74 1.4134 -4 4 4 67.13 1.08 1.3944 -5 7 2 67.20 1.02 1.3931 5 3 2 67.76 1.93 1.3830 -4 8 1 67.93 2.11 1.3799 -8 2 3 67.97 4.12 1.3792 5 7 0 67.98 1.38 1.3789 1 9 0 68.80 1.74 1.3645 -3 7 3 69.34 2.52 1.3552 8 0 0 69.45 4.67 1.3533 -1 7 3 70.35 1.38 1.3383 -8 4 2 71.16 5.99 1.3249 0 4 4 71.42 1.33 1.3207 -8 4 1 71.69 1.54 1.3164 6 0 2 72.14 1.09 1.3093 -5 5 4 73.07 3.81 1.2950 -5 7 3 73.46 1.67 1.2890 -8 4 3 73.62 5.88 1.2866 2 0 4 74.55 1.39 1.2729 -1 9 2 78.07 1.59 1.2241 -6 8 1 78.37 1.10 1.2201 0 8 3 79.29 1.93 1.2083 -7 5 4 80.02 1.00 1.1991 7 5 1 80.42 1.21 1.1942 -9 1 4 80.55 2.41 1.1926 -3 7 4 80.59 1.52 1.1920 -8 4 4 83.58 1.27 1.1569 -6 8 3 83.93 2.50 1.1529 -9 3 4 85.19 2.88 1.1390 7 3 2 85.19 2.84 1.1390 5 7 2 88.79 1.63 1.1020 1 11 1 89.79 1.62 1.0922 -7 7 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.