Derbylite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070382 Moore P B, Araki T Neues Jahrbuch fur Mineralogie, Abhandlungen 126 (1976) 292-303 Derbylite, Fe3+4Ti4+3Sb3+O13(OH), a novel close-packed oxide structure Locality: Ouro Preto, Minas Gerias, Brazil CELL PARAMETERS: 7.1220 14.2700 4.9680 90.000 104.690 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Fe 0.50703 0.12966 0.24701 1.000 0.660 Ti 0.80760 0.05875 0.86895 0.570 0.640 Fe 0.80760 0.05875 0.86895 0.430 0.640 Fe 0.81866 -0.06483 0.37565 0.570 0.650 Ti 0.81866 -0.06483 0.37565 0.430 0.650 Ti 0.49422 0.25000 0.74515 1.000 0.700 Sb 0.07653 0.25000 0.05329 1.000 0.560 O 0.35160 0.25000 0.02520 1.000 0.730 O 0.67800 -0.04620 -0.01140 1.000 0.590 O 0.66080 0.15230 -0.03340 1.000 0.710 O 0.00060 0.14990 0.76450 1.000 0.680 O 0.00040 0.03750 0.25080 1.000 0.550 O 0.68070 0.04380 0.48690 1.000 0.590 O 0.33560 0.15280 0.51570 1.000 0.700 OH 0.64080 0.25000 0.46570 1.000 0.560 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 13 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 26.91774723 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.28 17.39 6.2040 1 1 0 17.90 4.91 4.9560 1 2 0 18.46 17.52 4.8056 0 0 1 19.66 15.24 4.5151 -1 0 1 20.63 4.01 4.3048 -1 1 1 22.30 22.98 3.9858 0 2 1 22.72 5.35 3.9143 1 3 0 23.31 22.34 3.8154 -1 2 1 24.96 2.19 3.5675 0 4 0 25.14 4.16 3.5424 1 0 1 25.87 3.01 3.4446 2 0 0 25.92 3.02 3.4380 1 1 1 26.36 2.95 3.3806 0 3 1 26.62 14.03 3.3484 2 1 0 27.78 5.44 3.2118 -2 0 1 28.12 9.16 3.1729 1 2 1 28.17 26.28 3.1679 1 4 0 28.78 48.23 3.1020 2 2 0 30.52 8.91 2.9287 -2 2 1 31.23 10.21 2.8645 0 4 1 31.49 100.00 2.8411 1 3 1 31.97 13.11 2.7992 -1 4 1 32.08 3.87 2.7899 2 3 0 33.67 92.54 2.6618 -2 3 1 34.00 1.79 2.6367 1 5 0 35.72 3.14 2.5137 1 4 1 36.28 9.48 2.4759 2 1 1 36.34 32.55 2.4721 -1 0 2 36.62 11.95 2.4539 0 5 1 37.27 5.29 2.4125 -1 5 1 37.69 3.39 2.3869 -2 4 1 37.83 13.01 2.3783 0 6 0 37.97 2.33 2.3694 0 1 2 38.54 1.28 2.3358 -1 2 2 39.23 2.88 2.2964 3 0 0 39.47 7.16 2.2829 -3 1 1 39.58 1.47 2.2771 0 2 2 39.76 5.06 2.2672 3 1 0 40.11 4.58 2.2481 1 6 0 40.59 19.20 2.2224 1 5 1 41.03 1.15 2.2000 -3 2 1 41.07 2.92 2.1977 2 5 0 41.30 2.14 2.1860 3 2 0 42.13 1.52 2.1447 0 3 2 42.37 8.64 2.1334 -2 5 1 42.41 2.96 2.1316 0 6 1 42.89 3.49 2.1086 1 0 2 42.98 2.73 2.1043 -1 6 1 43.38 3.90 2.0859 1 1 2 43.51 2.73 2.0799 -3 3 1 43.77 3.80 2.0680 3 3 0 44.82 15.73 2.0221 1 2 2 45.51 7.97 1.9929 0 4 2 45.96 1.77 1.9746 1 6 1 46.45 1.45 1.9548 1 7 0 47.06 1.47 1.9309 3 4 0 47.15 1.85 1.9277 1 3 2 47.31 7.39 1.9212 -3 0 2 47.57 1.65 1.9113 -2 6 1 47.67 7.61 1.9077 -2 4 2 47.77 2.60 1.9041 -3 1 2 48.24 1.87 1.8865 2 5 1 48.50 3.89 1.8771 3 1 1 48.51 2.13 1.8767 0 7 1 49.03 1.40 1.8580 -1 7 1 49.11 8.52 1.8552 -3 2 2 49.59 1.20 1.8381 0 5 2 50.81 5.44 1.7968 -3 5 1 51.05 4.33 1.7891 3 5 0 51.60 13.24 1.7712 2 0 2 51.74 2.27 1.7669 1 7 1 51.98 1.05 1.7593 3 3 1 52.03 2.38 1.7577 2 1 2 52.06 3.41 1.7567 -4 1 1 52.14 2.12 1.7544 2 7 0 53.03 2.72 1.7268 1 8 0 53.22 3.38 1.7211 -2 7 1 53.29 1.02 1.7190 2 2 2 53.46 13.32 1.7139 -1 6 2 53.60 2.18 1.7099 4 1 0 54.07 2.06 1.6959 1 5 2 54.90 1.97 1.6723 0 8 1 55.35 2.04 1.6599 2 3 2 55.38 1.59 1.6590 -4 3 1 55.38 1.91 1.6590 -1 8 1 55.63 4.23 1.6520 3 6 0 56.18 6.81 1.6374 -2 6 2 56.86 1.29 1.6194 4 3 0 57.11 1.34 1.6128 -1 2 3 57.38 9.86 1.6059 -4 0 2 57.77 1.47 1.5958 -4 1 2 57.88 1.14 1.5932 1 8 1 58.25 15.58 1.5840 2 8 0 58.27 1.25 1.5834 2 7 1 58.49 27.10 1.5779 3 5 1 58.50 1.43 1.5777 -2 2 3 58.95 1.70 1.5667 -4 2 2 59.08 1.74 1.5636 -1 3 3 59.26 1.59 1.5594 -2 8 1 59.46 1.19 1.5545 0 7 2 59.61 1.40 1.5510 4 4 0 60.44 2.02 1.5316 -2 3 3 60.55 3.76 1.5293 -3 7 1 60.89 1.29 1.5215 -4 3 2 61.04 12.57 1.5181 0 3 3 61.59 1.95 1.5057 0 9 1 61.63 2.14 1.5049 2 5 2 61.66 18.22 1.5043 -4 5 1 62.02 2.38 1.4964 4 1 1 62.04 1.10 1.4960 -1 9 1 62.65 2.46 1.4829 3 0 2 63.10 2.34 1.4734 -2 4 3 63.13 1.08 1.4726 -3 2 3 63.18 3.52 1.4718 1 1 3 63.47 1.05 1.4656 1 7 2 64.38 1.06 1.4472 1 9 1 64.99 8.37 1.4349 -3 3 3 65.01 2.40 1.4346 4 3 1 65.14 13.46 1.4321 -1 5 3 65.40 9.83 1.4270 0 10 0 65.94 3.88 1.4165 -5 1 1 66.43 1.74 1.4074 -2 5 3 66.85 2.15 1.3996 -2 8 2 66.85 1.66 1.3995 -4 5 2 68.60 1.12 1.3680 0 10 1 68.84 2.05 1.3638 -5 3 1 68.96 8.77 1.3618 1 8 2 69.02 1.29 1.3607 -1 10 1 69.48 3.86 1.3528 5 2 0 69.86 1.15 1.3464 -5 1 2 70.18 1.53 1.3411 2 9 1 70.79 3.02 1.3310 4 5 1 71.25 1.57 1.3236 2 1 3 71.26 1.08 1.3234 5 3 0 72.24 1.95 1.3077 -3 9 1 72.28 5.07 1.3072 -3 8 2 73.72 1.49 1.2852 -1 7 3 75.48 1.31 1.2595 0 7 3 75.98 2.01 1.2524 0 11 1 77.03 3.90 1.2379 4 2 2 77.17 2.50 1.2360 -2 0 4 77.19 2.79 1.2359 -1 10 2 79.55 2.88 1.2050 2 5 3 79.70 1.68 1.2031 5 3 1 80.24 1.82 1.1964 -3 0 4 81.19 1.38 1.1847 0 2 4 84.05 1.48 1.1516 -6 3 1 84.35 1.61 1.1482 6 0 0 84.59 1.09 1.1456 -3 10 2 84.97 1.26 1.1414 -6 2 2 85.49 1.38 1.1358 1 0 4 85.63 1.23 1.1343 -3 4 4 85.70 1.14 1.1336 6 2 0 86.15 1.51 1.1288 -4 0 4 87.83 2.37 1.1115 -5 5 3 87.86 1.71 1.1112 2 10 2 89.32 1.34 1.0968 -2 6 4 89.71 1.03 1.0930 6 4 0 89.98 4.20 1.0904 5 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.