Neptunite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of 060628 Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, Lottermoser W, Amthauer G Physics and Chemistry of Minerals 18 (1991) 199-213 Fe, Ti ordering and octahedral distortions in acentric neptunite: temperature dependent X-ray and neutron structure refinements and Mossbauer Spectroscopy Sample: T = 15 K CELL PARAMETERS: 16.4410 12.4880 9.9830 90.000 115.630 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Na 0.26590 0.19580 0.31050 1.000 0.584 Na -0.26080 -0.19950 -0.30170 1.000 0.436 K 0.00000 0.42060 0.25000 1.000 0.699 Li 0.50250 0.43600 0.25500 1.000 0.838 Ti 0.34280 0.32620 0.10320 1.000 0.173 Fe -0.33680 -0.31490 -0.09460 1.000 0.143 Ti 0.09000 0.05000 0.11750 1.000 0.123 Fe -0.08700 -0.06230 -0.11070 1.000 0.254 Si 0.14650 0.40820 0.05990 1.000 0.205 Si -0.14390 -0.40580 -0.05990 1.000 0.205 Si 0.52470 0.22580 0.08430 1.000 0.212 Si -0.52160 -0.22800 -0.08690 1.000 0.212 Si 0.77020 0.47200 0.10740 1.000 0.197 Si -0.76950 -0.47450 -0.11000 1.000 0.197 Si 0.89540 0.15120 0.07960 1.000 0.189 Si -0.89510 -0.14940 -0.08500 1.000 0.189 O 0.95690 0.04980 0.06950 1.000 0.291 O -0.95080 -0.04610 -0.07390 1.000 0.291 O 0.45590 0.32430 0.07120 1.000 0.305 O -0.45610 -0.32870 -0.06850 1.000 0.305 O 0.10850 0.16810 0.25750 1.000 0.355 O -0.11040 -0.17000 -0.26830 1.000 0.355 O 0.37050 0.43060 0.22230 1.000 0.375 O -0.37450 -0.44820 -0.25670 1.000 0.375 O 0.20620 0.07340 0.09480 1.000 0.322 O -0.20770 -0.07870 -0.09070 1.000 0.322 O 0.71190 0.36260 0.03910 1.000 0.309 O -0.70920 -0.36630 -0.05200 1.000 0.309 O 0.21350 0.30920 0.07500 1.000 0.339 O -0.20510 -0.30440 -0.06780 1.000 0.339 O 0.83170 0.49150 0.01840 1.000 0.310 O -0.83120 -0.48820 -0.01920 1.000 0.310 O 0.15780 0.44980 0.22090 1.000 0.346 O -0.15870 -0.44790 -0.22380 1.000 0.346 O 0.39620 0.21240 0.24980 1.000 0.329 O -0.39290 -0.20940 -0.25730 1.000 0.329 O 0.46410 0.11510 0.02690 1.000 0.299 O -0.46010 -0.11850 -0.03220 1.000 0.299 O 0.92860 0.26060 0.02560 1.000 0.316 O -0.93160 -0.25760 -0.03620 1.000 0.316 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 11 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 7.492096905 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.26 100.00 9.5506 1 1 0 11.48 40.59 7.7099 -1 1 1 15.29 13.56 5.7937 1 1 1 17.80 1.21 4.9837 -3 1 1 18.45 3.97 4.8097 -2 2 1 18.58 3.86 4.7753 2 2 0 19.32 7.39 4.5946 -1 1 2 19.73 30.74 4.5004 0 0 2 22.18 3.18 4.0076 1 3 0 23.07 4.57 3.8550 -2 2 2 23.22 20.98 3.8314 -1 3 1 23.40 1.67 3.8024 2 2 1 23.59 1.96 3.7711 -4 0 2 24.01 5.45 3.7058 4 0 0 25.36 64.96 3.5117 1 3 1 26.98 27.35 3.3048 -3 3 1 28.00 1.01 3.1868 4 2 0 28.03 52.43 3.1835 -1 3 2 28.03 37.90 3.1835 3 3 0 28.24 4.53 3.1605 -5 1 1 28.59 1.50 3.1219 -1 1 3 28.89 28.66 3.0902 -5 1 2 29.51 15.15 3.0270 -3 3 2 30.30 7.16 2.9496 0 4 1 30.45 62.00 2.9356 -2 2 3 30.87 35.72 2.8969 2 2 2 31.00 31.01 2.8845 5 1 0 31.58 47.37 2.8329 1 3 2 32.34 11.74 2.7685 3 3 1 32.79 30.19 2.7316 -5 1 3 32.96 1.59 2.7176 -6 0 2 32.99 5.91 2.7151 3 1 2 33.72 1.06 2.6583 1 1 3 34.05 3.48 2.6330 -2 4 2 34.91 4.14 2.5700 -3 3 3 35.21 16.36 2.5490 -1 3 3 36.04 27.77 2.4918 -6 2 2 36.13 1.41 2.4859 -4 4 1 36.26 27.89 2.4775 -6 2 1 36.48 1.28 2.4629 1 5 0 36.49 17.38 2.4622 5 1 1 36.68 1.38 2.4502 -4 0 4 36.73 2.16 2.4466 -3 1 4 37.15 1.56 2.4202 -1 5 1 37.40 8.31 2.4048 -4 4 2 37.67 3.08 2.3876 4 4 0 38.46 8.33 2.3407 -1 1 4 38.59 2.07 2.3333 1 5 1 38.76 1.74 2.3230 -5 3 3 39.06 3.40 2.3063 -5 1 4 39.06 11.17 2.3063 -7 1 2 39.21 2.33 2.2973 -2 2 4 39.57 3.34 2.2774 1 3 3 39.59 1.13 2.2763 -2 4 3 39.68 2.68 2.2713 2 2 3 39.72 1.69 2.2695 -3 5 1 39.95 7.34 2.2567 -7 1 1 40.07 1.71 2.2502 0 0 4 40.47 2.63 2.2290 -1 5 2 40.79 6.83 2.2122 -7 1 3 40.93 1.07 2.2048 -6 0 4 41.55 1.25 2.1732 -3 5 2 41.75 41.04 2.1633 0 4 3 42.02 1.39 2.1504 5 3 1 42.07 4.89 2.1476 3 1 3 43.12 4.02 2.0979 1 5 2 43.34 5.43 2.0878 7 1 0 43.53 14.14 2.0790 -6 2 4 43.77 3.39 2.0680 -1 3 4 43.83 10.63 2.0655 1 1 4 43.83 2.49 2.0655 5 1 2 44.08 17.00 2.0546 -8 0 2 44.31 1.62 2.0442 -5 3 4 44.45 9.73 2.0381 6 2 1 44.90 1.07 2.0188 -7 1 4 45.19 4.71 2.0063 -2 6 1 45.25 8.22 2.0038 2 6 0 45.73 4.93 1.9842 -5 5 1 45.96 5.28 1.9745 -1 5 3 46.16 3.20 1.9664 -5 5 2 46.17 2.58 1.9661 -3 1 5 46.92 1.52 1.9365 -5 1 5 47.00 1.75 1.9332 2 0 4 47.46 12.95 1.9157 -2 6 2 47.63 12.60 1.9092 2 6 1 48.21 2.06 1.8874 7 3 0 48.67 1.69 1.8709 1 3 4 48.80 4.72 1.8662 -1 1 5 48.84 4.14 1.8647 -2 2 5 49.54 1.79 1.8399 1 5 3 49.66 1.82 1.8360 -7 3 4 50.64 2.93 1.8027 -9 1 2 50.84 1.20 1.7961 -3 3 5 51.79 1.23 1.7651 -3 5 4 51.82 4.10 1.7644 -2 6 3 51.94 2.23 1.7604 3 1 4 52.09 7.81 1.7559 2 6 2 52.45 2.19 1.7446 5 1 3 52.94 1.50 1.7297 0 2 5 54.21 2.31 1.6919 -8 4 3 54.29 2.95 1.6897 -7 5 1 54.43 3.06 1.6856 1 1 5 54.63 6.31 1.6800 -4 4 5 54.63 1.98 1.6799 -8 4 1 54.96 2.84 1.6708 -7 5 3 55.23 2.45 1.6630 -4 0 6 55.30 3.60 1.6612 -7 3 5 55.46 4.40 1.6568 4 4 3 55.57 2.93 1.6538 -3 7 2 55.62 2.45 1.6524 -6 6 2 55.78 3.21 1.6482 -6 6 1 55.99 7.20 1.6424 3 5 3 56.26 2.57 1.6352 3 3 4 57.02 6.79 1.6152 7 5 0 57.31 1.39 1.6076 3 7 1 57.94 2.77 1.5918 -2 6 4 58.15 6.06 1.5865 -10 2 3 58.29 1.53 1.5830 2 6 3 58.30 4.82 1.5826 -7 5 4 58.40 1.75 1.5803 -6 2 6 58.40 5.49 1.5803 -10 2 2 58.48 4.30 1.5783 -7 1 6 58.99 6.30 1.5658 -3 7 3 59.19 4.06 1.5610 0 8 0 59.25 1.89 1.5595 0 4 5 59.36 3.09 1.5568 -3 5 5 59.67 4.83 1.5496 -1 1 6 59.74 1.70 1.5480 6 2 3 59.86 3.39 1.5451 -10 2 4 59.99 2.73 1.5420 -5 5 5 60.45 1.50 1.5315 -3 3 6 60.60 4.72 1.5281 -10 2 1 61.59 6.22 1.5058 7 5 1 61.75 22.59 1.5023 -8 4 5 61.78 1.40 1.5017 3 7 2 61.85 10.62 1.5001 0 0 6 62.58 1.42 1.4843 2 8 1 62.90 26.81 1.4775 8 4 1 63.03 1.78 1.4748 0 8 2 63.43 2.26 1.4665 -7 5 5 63.43 1.04 1.4665 -9 5 3 63.76 2.62 1.4598 -11 1 4 64.31 2.25 1.4486 3 5 4 64.31 4.23 1.4484 4 4 4 64.32 2.86 1.4484 7 1 3 64.38 1.60 1.4470 -8 6 3 65.53 1.28 1.4245 -2 6 5 65.54 2.81 1.4242 -9 5 4 65.75 1.24 1.4202 -7 7 2 65.92 2.92 1.4169 -11 1 1 65.95 2.57 1.4165 2 6 4 65.97 1.22 1.4161 5 3 4 66.38 2.29 1.4084 -7 7 1 66.74 2.25 1.4016 -11 1 5 66.97 1.54 1.3974 -8 6 4 67.29 2.79 1.3915 -4 8 3 67.29 3.76 1.3914 -7 1 7 67.66 2.22 1.3848 4 8 1 67.69 4.23 1.3841 -6 2 7 67.80 1.22 1.3822 7 5 2 67.84 2.29 1.3815 -5 5 6 67.84 8.53 1.3815 1 9 0 68.20 2.44 1.3750 -3 5 6 68.21 2.90 1.3750 9 5 0 68.27 4.21 1.3739 -1 9 1 69.10 2.15 1.3594 9 1 2 69.20 8.55 1.3576 6 2 4 69.22 3.15 1.3573 1 9 1 69.42 1.06 1.3539 1 3 6 69.43 8.22 1.3536 -9 5 5 70.26 1.25 1.3398 11 1 0 70.32 1.02 1.3388 -2 2 7 71.03 1.18 1.3271 -7 3 7 71.29 1.86 1.3229 -9 1 7 71.69 1.04 1.3165 -4 8 4 72.36 1.08 1.3060 1 9 2 73.31 3.61 1.2914 9 5 1 73.73 1.14 1.2850 -6 6 6 74.43 2.15 1.2746 -9 7 2 74.59 1.28 1.2724 -5 9 2 74.67 2.93 1.2712 -9 7 3 74.87 1.08 1.2683 -1 3 7 74.92 1.45 1.2675 2 6 5 75.57 1.45 1.2582 -10 2 7 75.66 1.08 1.2570 -12 0 6 75.93 1.52 1.2531 -9 7 1 76.45 2.16 1.2459 -12 4 4 76.64 1.39 1.2433 -9 7 4 76.67 5.51 1.2429 -8 8 2 76.91 2.42 1.2396 -5 1 8 76.98 2.61 1.2387 -12 4 2 77.47 1.10 1.2320 -2 10 1 77.54 1.75 1.2311 10 2 2 77.64 2.43 1.2298 9 1 3 78.40 2.55 1.2198 4 8 3 78.45 2.61 1.2191 4 0 6 79.01 1.35 1.2118 -4 2 8 81.19 2.18 1.1847 1 3 7 83.91 1.93 1.1532 -10 2 8 84.67 1.04 1.1447 -2 6 7 86.13 2.19 1.1291 7 7 3 86.26 1.01 1.1277 10 2 3 87.15 1.73 1.1184 -6 10 3 87.19 1.89 1.1180 -1 9 5 87.32 1.99 1.1166 1 7 6 87.53 1.04 1.1145 6 10 0 87.67 1.07 1.1131 -2 4 8 88.84 2.52 1.1014 -7 7 7 89.56 1.67 1.0945 -8 8 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.