Davidite-(Ce) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120009 Peterson R C, Grey I E The Canadian Mineralogist 33 (1995) 1083-1089 Preparation and structure refinement of synthetic Ti-containing lindsleyite, BaMn3Ti18O38 _database_code_amcsd 0005464 CELL PARAMETERS: 10.4222 10.4222 20.9430 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Ba 0.00000 0.00000 0.00000 1.000 0.590 Mn 0.00000 0.00000 0.31030 1.000 0.480 Mn 0.00000 0.00000 0.50000 1.000 0.830 Ti 0.18600 0.14340 0.16500 1.000 0.390 Ti 0.91730 0.24020 0.39260 1.000 0.490 Ti 0.07140 0.75890 0.39890 1.000 0.420 O 0.87400 0.06500 0.43550 1.000 0.600 O 0.70600 0.50500 0.44320 1.000 0.400 O 0.36500 0.26000 0.55890 1.000 1.000 O 0.60000 0.56300 0.55110 1.000 1.100 O 0.05400 0.20700 0.33730 1.000 0.800 O 0.35800 0.26200 0.34130 1.000 0.200 O 0.00000 0.00000 0.21310 1.000 0.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 16.19657440 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.67 10.10 8.2889 1 0 1 12.68 7.56 6.9810 0 0 3 17.01 5.68 5.2111 1 1 0 19.60 2.61 4.5289 1 0 4 20.13 12.66 4.4117 0 2 1 21.44 5.56 4.1444 2 0 2 23.41 22.30 3.7994 0 1 5 25.52 1.64 3.4905 0 0 6 26.07 81.14 3.4184 0 2 4 26.47 3.80 3.3671 3 -1 1 27.50 5.74 3.2437 1 2 2 29.09 41.20 3.0701 2 0 5 29.69 36.28 3.0086 3 0 0 30.83 46.41 2.9000 1 1 6 30.83 53.59 2.9000 2 -1 6 31.29 56.10 2.8583 3 -1 4 31.29 3.23 2.8583 2 1 4 31.50 12.42 2.8399 1 0 7 32.40 24.11 2.7630 0 3 3 32.40 26.52 2.7630 3 0 3 33.89 19.90 2.6451 1 2 5 33.89 9.27 2.6451 -1 3 5 34.42 12.97 2.6056 2 2 0 36.14 4.41 2.4856 1 3 1 36.14 31.29 2.4856 -1 4 1 36.82 18.37 2.4411 4 -2 3 36.82 13.43 2.4411 2 2 3 36.92 16.07 2.4347 3 1 2 39.92 30.05 2.2585 -1 4 4 39.92 19.30 2.2585 1 3 4 40.09 5.78 2.2494 2 1 7 42.05 54.00 2.1488 3 1 5 42.05 4.86 2.1488 4 -1 5 42.55 5.06 2.1248 1 1 9 42.55 6.62 2.1248 2 -1 9 43.58 1.75 2.0769 1 2 8 43.94 1.05 2.0606 5 -2 1 44.41 5.41 2.0401 1 0 10 44.61 1.65 2.0313 2 3 2 45.67 2.13 1.9865 0 4 5 46.08 6.06 1.9696 1 4 0 46.08 5.76 1.9696 4 1 0 47.20 10.81 1.9256 5 -2 4 47.20 1.01 1.9256 3 2 4 47.35 4.54 1.9199 -1 4 7 47.88 4.26 1.8997 0 2 10 47.99 2.98 1.8956 -1 5 3 47.99 4.99 1.8956 4 1 3 49.08 9.58 1.8562 2 3 5 50.44 45.23 1.8093 3 1 8 50.67 2.19 1.8015 4 0 7 50.76 2.47 1.7985 0 5 1 51.18 8.73 1.7848 2 1 10 52.43 3.79 1.7453 0 0 12 53.41 12.65 1.7154 5 -1 6 53.41 15.22 1.7154 1 4 6 53.41 2.07 1.7154 4 1 6 53.71 4.68 1.7066 0 5 4 53.84 2.79 1.7027 3 2 7 55.42 6.22 1.6578 5 0 5 55.53 1.33 1.6549 1 1 12 55.53 1.66 1.6549 2 -1 12 56.76 5.85 1.6218 -2 6 4 56.76 1.02 1.6218 2 4 4 57.36 59.52 1.6063 -1 4 10 57.53 1.52 1.6020 -1 6 2 58.17 2.55 1.5859 1 0 13 58.42 2.53 1.5798 4 2 5 58.42 4.24 1.5798 6 -2 5 59.44 4.98 1.5551 3 3 6 59.44 6.39 1.5551 6 -3 6 59.71 6.55 1.5486 5 1 4 60.29 3.97 1.5350 4 0 10 61.16 18.50 1.5154 3 1 11 61.32 1.01 1.5118 -1 6 5 61.32 1.88 1.5118 1 5 5 61.66 1.21 1.5043 6 0 0 61.70 1.12 1.5034 -1 5 9 62.70 3.09 1.4818 2 4 7 63.14 2.34 1.4725 3 2 10 63.30 2.02 1.4692 -3 7 2 63.90 4.88 1.4567 2 1 13 64.47 3.51 1.4453 5 2 0 64.47 60.62 1.4453 2 5 0 65.37 6.27 1.4276 4 3 4 65.49 2.30 1.4253 6 -1 7 65.77 4.08 1.4200 2 0 14 66.01 4.12 1.4153 5 2 3 66.01 3.10 1.4153 -2 7 3 66.90 1.95 1.3987 3 4 5 66.90 2.77 1.3987 -3 7 5 67.26 1.50 1.3920 3 3 9 67.26 1.64 1.3920 6 -3 9 67.84 5.53 1.3815 6 0 6 67.84 5.97 1.3815 0 6 6 68.49 2.77 1.3700 1 2 14 69.37 7.63 1.3547 -1 4 13 69.73 2.36 1.3486 2 -1 15 70.89 1.77 1.3293 7 -3 7 71.31 2.24 1.3226 2 4 10 72.03 1.98 1.3111 4 0 13 72.25 1.37 1.3076 6 1 5 72.34 1.93 1.3062 5 -1 12 72.34 1.49 1.3062 1 4 12 73.79 1.35 1.2841 4 -1 14 73.94 1.08 1.2819 6 -1 10 74.65 1.38 1.2715 3 2 13 74.99 1.38 1.2665 0 3 15 74.99 1.62 1.2665 3 0 15 75.65 2.51 1.2571 0 2 16 76.01 1.60 1.2520 7 0 4 76.20 2.68 1.2494 6 2 1 76.68 1.58 1.2428 -2 8 2 77.45 1.47 1.2323 0 7 5 78.22 3.61 1.2221 3 -1 16 78.34 1.46 1.2205 8 -4 6 78.34 1.75 1.2205 4 4 6 78.58 1.64 1.2174 6 2 4 78.95 2.55 1.2126 2 3 14 79.10 1.46 1.2108 7 -3 10 79.10 1.20 1.2108 4 3 10 80.01 3.97 1.1993 -2 8 5 80.31 1.39 1.1955 7 1 0 81.72 1.10 1.1784 -1 8 3 82.33 1.30 1.1712 2 4 13 82.99 4.51 1.1635 0 0 18 83.31 2.56 1.1599 1 3 16 84.03 1.47 1.1518 5 0 14 84.17 2.58 1.1502 -1 7 10 85.15 1.01 1.1395 6 0 12 85.40 1.10 1.1368 8 -4 9 85.40 1.26 1.1368 4 4 9 85.94 1.45 1.1310 1 7 6 85.94 1.81 1.1310 8 -1 6 86.11 5.74 1.1292 -2 8 8 87.67 1.81 1.1132 2 5 12 87.67 1.78 1.1132 7 -2 12 88.34 1.85 1.1064 5 -2 16 88.69 2.46 1.1029 0 8 4 89.05 1.16 1.0994 -1 6 14 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.