Manganoneptunite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130094 Zolotarev A A, Krivovichev S V, Yakovenchuk V N Zapiski Vserossijskogo Mineralogicheskogo Obshchestva 136 (2007) 118-123 Refinement of the mangan-neptunite structure Locality: synthetic Note: changed signs of z-coordinates of O12 and O14, Ti1(y) to .32364 _database_code_amcsd 0015717 CELL PARAMETERS: 16.5110 12.5280 10.0330 90.000 115.507 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Si 0.14640 0.40807 0.06260 1.000 0.482 Si 0.85522 0.59502 -0.05950 1.000 0.513 Si 0.52338 0.22472 0.08360 1.000 0.553 Si 0.47738 0.77184 -0.08550 1.000 0.490 Si 0.76903 0.47365 0.11050 1.000 0.513 Si 0.22894 0.52406 0.89150 1.000 0.513 Si 0.89388 0.15208 0.07900 1.000 0.545 Si 0.10519 0.85221 -0.08340 1.000 0.505 Ti 0.34233 0.32364 0.10313 1.000 0.490 Ti 0.08716 0.05326 0.11462 1.000 0.505 Fe 0.66082 0.68390 -0.09788 1.000 0.932 Fe -0.08942 -0.06065 0.88539 1.000 0.963 Na 0.26540 0.19740 0.31270 1.000 1.658 Na 0.73680 0.80120 0.69710 1.000 1.342 K -0.00131 0.42070 0.24970 1.000 1.848 Li 0.50070 0.43490 0.24900 1.000 1.184 O 0.95800 0.05300 0.07680 1.000 0.584 O 0.05020 -0.04370 -0.07020 1.000 0.616 O 0.45580 0.32290 0.07290 1.000 0.600 O 0.54180 0.67040 -0.06580 1.000 0.711 O 0.10860 0.16720 0.26060 1.000 0.750 O 0.88780 0.82610 0.72900 1.000 0.979 O 0.37050 0.42950 0.22270 1.000 0.829 O 0.62160 0.54980 0.73830 1.000 0.908 O 0.20520 0.07270 0.09920 1.000 0.687 O 0.79010 -0.08010 -0.08940 1.000 0.687 O 0.71160 0.36500 0.03860 1.000 0.766 O 0.29000 0.63070 -0.05000 1.000 0.813 O 0.21410 0.31040 0.08000 1.000 0.608 O 0.79610 0.69720 -0.06490 1.000 0.679 O 0.83190 0.49540 0.02360 1.000 0.742 O 0.16720 0.51050 -0.01870 1.000 0.734 O 0.15860 0.45130 0.22370 1.000 0.782 O 0.83850 0.55130 0.77840 1.000 0.805 O 0.39680 0.21140 0.25110 1.000 0.805 O 0.60420 0.79440 0.74080 1.000 0.932 O 0.46280 0.11580 0.02230 1.000 0.726 O 0.54030 0.87910 -0.02660 1.000 0.687 O 0.92520 0.26090 0.02250 1.000 0.726 O 0.06840 0.74580 -0.03410 1.000 0.821 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: 7.324904096 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.22 100.00 9.5894 1 1 0 11.43 39.90 7.7410 -1 1 1 15.21 12.73 5.8269 1 1 1 18.38 4.48 4.8264 -2 2 1 18.50 4.43 4.7947 2 2 0 19.22 7.19 4.6179 -1 1 2 19.61 29.94 4.5276 0 0 2 22.11 3.04 4.0211 1 3 0 22.98 4.28 3.8705 -2 2 2 23.14 20.49 3.8445 -1 3 1 23.27 1.24 3.8219 2 2 1 23.50 2.00 3.7857 -4 0 2 23.89 5.76 3.7254 4 0 0 24.26 1.03 3.6694 0 2 2 25.26 64.99 3.5262 1 3 1 26.88 26.38 3.3164 -3 3 1 27.91 53.51 3.1966 -1 3 2 27.91 37.77 3.1965 3 3 0 28.11 4.34 3.1744 -5 1 1 28.43 1.16 3.1390 -1 1 3 28.78 28.64 3.1022 -5 1 2 29.40 14.61 3.0378 -3 3 2 30.19 6.26 2.9599 0 4 1 30.31 60.32 2.9493 -2 2 3 30.69 35.27 2.9134 2 2 2 30.84 31.04 2.8994 5 1 0 31.42 48.53 2.8468 1 3 2 32.18 11.18 2.7819 3 3 1 32.65 29.23 2.7423 -5 1 3 32.78 5.68 2.7320 3 1 2 32.82 1.93 2.7286 -6 0 2 33.50 1.05 2.6747 1 1 3 33.92 3.05 2.6425 -2 4 2 34.77 3.86 2.5803 -3 3 3 35.04 17.27 2.5611 -1 3 3 35.90 26.95 2.5016 -6 2 2 36.00 1.64 2.4949 -4 4 1 36.10 26.43 2.4883 -6 2 1 36.28 16.13 2.4764 5 1 1 36.51 1.04 2.4613 -4 0 4 36.55 2.44 2.4585 -3 1 4 37.02 1.51 2.4282 -1 5 1 37.26 7.75 2.4132 -4 4 2 37.52 3.05 2.3974 4 4 0 38.24 8.41 2.3539 -1 1 4 38.44 2.24 2.3417 1 5 1 38.62 1.72 2.3316 -5 3 3 38.89 3.09 2.3160 -5 1 4 38.89 11.14 2.3158 -7 1 2 39.01 1.65 2.3090 -2 2 4 39.35 3.77 2.2896 1 3 3 39.42 1.05 2.2856 -2 4 3 39.44 1.93 2.2848 2 2 3 39.58 1.54 2.2771 -3 5 1 39.76 7.06 2.2672 -7 1 1 39.82 1.75 2.2638 0 0 4 40.31 2.55 2.2371 -1 5 2 40.62 7.03 2.2208 -7 1 3 40.76 1.04 2.2137 -6 0 4 41.41 1.13 2.1806 -3 5 2 41.55 38.15 2.1734 0 4 3 41.79 1.50 2.1615 5 3 1 41.80 4.71 2.1611 3 1 3 42.93 3.84 2.1066 1 5 2 43.10 4.89 2.0987 7 1 0 43.35 13.67 2.0872 -6 2 4 43.54 3.37 2.0786 -1 3 4 43.55 10.15 2.0782 1 1 4 43.55 2.32 2.0781 5 1 2 43.88 15.10 2.0634 -8 0 2 44.13 1.52 2.0524 -5 3 4 44.19 9.23 2.0494 6 2 1 45.04 4.31 2.0129 -2 6 1 45.09 7.47 2.0105 2 6 0 45.55 4.59 1.9915 -5 5 1 45.76 4.53 1.9826 -1 5 3 45.92 2.75 1.9762 -3 1 5 45.99 2.95 1.9732 -5 5 2 46.69 1.87 1.9455 2 0 4 46.70 1.63 1.9452 -5 1 5 47.29 12.66 1.9222 -2 6 2 47.45 12.26 1.9162 2 6 1 47.97 2.27 1.8966 7 3 0 48.38 1.44 1.8814 1 3 4 48.50 4.62 1.8769 -1 1 5 48.57 3.86 1.8746 -2 2 5 49.30 1.58 1.8484 1 5 3 49.46 1.86 1.8429 -7 3 4 50.40 2.88 1.8106 -9 1 2 50.58 1.08 1.8047 -3 3 5 51.57 1.29 1.7723 -3 5 4 51.59 2.28 1.7716 3 1 4 51.61 3.83 1.7709 -2 6 3 51.86 7.84 1.7631 2 6 2 52.10 1.99 1.7556 5 1 3 52.61 1.34 1.7398 0 2 5 53.99 2.30 1.6983 -8 4 3 54.06 2.63 1.6965 -7 5 1 54.07 2.96 1.6959 1 1 5 54.37 5.82 1.6873 -4 4 5 54.38 2.10 1.6872 -8 4 1 54.74 2.58 1.6768 -7 5 3 54.93 2.24 1.6715 -4 0 6 55.06 3.18 1.6678 -7 3 5 55.13 4.18 1.6659 4 4 3 55.37 2.72 1.6593 -3 7 2 55.41 2.17 1.6582 -6 6 2 55.55 2.96 1.6543 -6 6 1 55.68 6.38 1.6506 3 5 3 55.90 2.31 1.6449 3 3 4 56.74 6.65 1.6223 7 5 0 57.08 1.23 1.6136 3 7 1 57.68 2.28 1.5983 -2 6 4 57.89 5.50 1.5929 -10 2 3 58.00 1.30 1.5902 2 6 3 58.07 4.66 1.5884 -7 5 4 58.11 1.65 1.5873 -6 2 6 58.12 5.01 1.5872 -10 2 2 58.20 3.83 1.5851 -7 1 6 58.77 5.52 1.5713 -3 7 3 58.91 2.07 1.5678 0 4 5 58.98 3.51 1.5660 0 8 0 59.08 2.90 1.5637 -3 5 5 59.29 4.36 1.5586 -1 1 6 59.34 1.70 1.5575 6 2 3 59.61 2.94 1.5511 -10 2 4 59.73 2.47 1.5482 -5 5 5 60.11 1.01 1.5393 -3 3 6 60.28 4.23 1.5354 -10 2 1 61.26 5.56 1.5130 7 5 1 61.44 9.11 1.5092 0 0 6 61.49 19.72 1.5080 -8 4 5 61.50 1.34 1.5079 3 7 2 62.34 1.13 1.4895 2 8 1 62.54 23.31 1.4851 8 4 1 62.79 1.83 1.4800 0 8 2 63.16 2.08 1.4721 -7 5 5 63.47 2.37 1.4656 -11 1 4 63.87 2.50 1.4574 7 1 3 63.91 4.14 1.4567 4 4 4 63.93 1.91 1.4563 3 5 4 64.13 1.44 1.4522 -8 6 3 65.20 1.26 1.4308 -2 6 5 65.27 2.57 1.4294 -9 5 4 65.49 1.32 1.4252 -7 7 2 65.56 2.68 1.4239 -11 1 1 65.59 2.54 1.4234 2 6 4 66.09 2.07 1.4137 -7 7 1 66.45 2.03 1.4070 -11 1 5 66.70 1.41 1.4024 -8 6 4 66.95 3.23 1.3977 -7 1 7 67.03 2.54 1.3962 -4 8 3 67.34 4.01 1.3906 -6 2 7 67.37 2.00 1.3900 4 8 1 67.51 1.93 1.3875 -5 5 6 67.59 7.62 1.3860 1 9 0 67.84 2.28 1.3815 -3 5 6 67.85 2.80 1.3814 9 5 0 68.02 3.80 1.3783 -1 9 1 68.63 1.97 1.3674 9 1 2 68.72 7.67 1.3660 6 2 4 68.95 2.69 1.3619 1 9 1 69.14 7.06 1.3587 -9 5 5 69.83 1.05 1.3469 11 1 0 69.87 1.12 1.3463 -2 2 7 70.67 1.11 1.3329 -7 3 7 70.94 1.62 1.3285 -9 1 7 72.06 1.01 1.3107 1 9 2 72.88 3.24 1.2978 9 5 1 74.10 2.13 1.2795 -9 7 2 74.30 1.05 1.2766 -5 9 2 74.35 2.65 1.2758 -9 7 3 74.47 1.28 1.2740 2 6 5 75.22 1.16 1.2633 -10 2 7 75.57 1.25 1.2582 -9 7 1 76.10 2.07 1.2508 -12 4 4 76.32 1.17 1.2477 -9 7 4 76.34 4.84 1.2474 -8 8 2 76.45 2.00 1.2459 -5 1 8 76.58 2.41 1.2442 -12 4 2 77.01 1.42 1.2382 10 2 2 77.08 2.02 1.2373 9 1 3 77.18 1.02 1.2360 -2 10 1 77.85 2.28 1.2269 4 0 6 77.99 2.21 1.2252 4 8 3 78.52 1.31 1.2182 -4 2 8 80.62 1.75 1.1917 1 3 7 83.48 1.68 1.1580 -10 2 8 85.59 2.00 1.1347 7 7 3 86.75 1.56 1.1226 -1 9 5 86.78 1.60 1.1222 1 7 6 86.79 1.64 1.1222 -6 10 3 88.39 2.06 1.1059 -7 7 7 89.14 1.61 1.0985 -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.