Pseudobrookite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050563 Yang H, Hazen R M American Mineralogist 84 (1999) 130-137 Comparative high-pressure crystal chemistry of karrooite, MgTi2O5, with different ordering states Sample P600, x(Ti) in M1 = .070, P = 0 GPa CELL PARAMETERS: 9.7570 9.9420 3.7260 90.000 90.000 90.000 SPACE GROUP: Bbmm ATOM X Y Z OCCUPANCY ISO(B) Mg 0.80520 0.25000 0.00000 0.930 0.470 Ti 0.80520 0.25000 0.00000 0.070 0.470 Ti 0.13350 0.43320 0.00000 0.965 0.380 Mg 0.13350 0.43320 0.00000 0.035 0.380 O 0.21880 0.25000 0.00000 1.000 0.540 O 0.04590 0.88650 0.00000 1.000 0.680 O 0.31360 0.93740 0.00000 1.000 0.560 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 23.26301213 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.83 / 17.87 31.77 / 15.89 4.9710 0 2 0 18.17 / 18.21 23.83 / 11.91 4.8785 2 0 0 20.26 / 20.31 12.13 / 6.07 4.3796 2 1 0 25.56 / 25.63 3.32 / 1.66 3.4819 2 2 0 25.57 / 25.63 100.00 / 50.00 3.4808 1 0 1 31.35 / 31.43 7.64 / 3.82 2.8513 1 2 1 32.64 / 32.72 63.83 / 31.91 2.7413 2 3 0 36.65 / 36.74 12.88 / 6.44 2.4502 3 0 1 36.82 / 36.91 7.71 / 3.86 2.4392 4 0 0 37.44 / 37.53 12.15 / 6.07 2.4002 1 3 1 37.95 / 38.05 2.19 / 1.09 2.3690 4 1 0 40.71 / 40.81 10.59 / 5.30 2.2146 2 4 0 41.19 / 41.30 16.24 / 8.12 2.1898 4 2 0 44.77 / 44.88 2.20 / 1.10 2.0228 1 4 1 46.03 / 46.15 6.80 / 3.40 1.9702 3 3 1 46.17 / 46.29 14.76 / 7.38 1.9645 4 3 0 48.85 / 48.97 31.08 / 15.54 1.8630 0 0 2 49.46 / 49.59 13.87 / 6.93 1.8413 2 5 0 52.39 / 52.53 4.54 / 2.27 1.7449 3 4 1 52.41 / 52.55 2.53 / 1.27 1.7445 0 2 2 52.54 / 52.68 2.13 / 1.06 1.7404 2 0 2 52.92 / 53.06 1.06 / 0.53 1.7287 5 0 1 52.99 / 53.13 1.73 / 0.86 1.7266 1 5 1 53.40 / 53.54 1.29 / 0.64 1.7143 2 1 2 53.78 / 53.92 2.75 / 1.38 1.7031 5 1 1 55.40 / 55.55 11.87 / 5.94 1.6570 0 6 0 56.30 / 56.45 15.44 / 7.72 1.6328 5 2 1 56.55 / 56.70 1.43 / 0.71 1.6262 6 0 0 57.37 / 57.52 3.13 / 1.57 1.6048 6 1 0 58.81 / 58.97 1.86 / 0.93 1.5690 2 6 0 59.85 / 60.02 7.32 / 3.66 1.5440 3 5 1 59.99 / 60.15 18.02 / 9.01 1.5409 2 3 2 60.34 / 60.51 16.06 / 8.03 1.5327 5 3 1 61.97 / 62.15 6.18 / 3.09 1.4961 1 6 1 62.70 / 62.87 2.95 / 1.48 1.4806 4 0 2 63.69 / 63.87 3.86 / 1.93 1.4599 6 3 0 65.41 / 65.59 3.45 / 1.72 1.4257 2 4 2 65.74 / 65.93 1.90 / 0.95 1.4192 5 4 1 65.76 / 65.94 6.35 / 3.18 1.4190 4 2 2 68.28 / 68.47 4.68 / 2.34 1.3726 3 6 1 68.39 / 68.58 1.53 / 0.77 1.3707 4 6 0 68.78 / 68.98 1.34 / 0.67 1.3637 2 7 0 69.48 / 69.67 6.26 / 3.13 1.3518 4 3 2 72.06 / 72.26 6.74 / 3.37 1.3096 2 5 2 72.32 / 72.53 1.11 / 0.56 1.3055 7 0 1 72.38 / 72.59 1.17 / 0.59 1.3046 5 5 1 73.04 / 73.25 3.18 / 1.59 1.2944 7 1 1 75.18 / 75.40 6.18 / 3.09 1.2627 7 2 1 75.46 / 75.68 1.41 / 0.71 1.2588 6 5 0 76.94 / 77.17 7.02 / 3.51 1.2381 0 6 2 77.39 / 77.62 2.56 / 1.28 1.2321 1 0 3 78.62 / 78.85 2.12 / 1.06 1.2159 6 1 2 78.72 / 78.95 1.72 / 0.86 1.2146 7 3 1 79.86 / 80.10 1.20 / 0.60 1.2001 2 6 2 81.13 / 81.37 1.12 / 0.56 1.1845 8 2 0 83.19 / 83.45 1.22 / 0.61 1.1603 3 0 3 83.67 / 83.93 1.48 / 0.74 1.1548 1 3 3 84.19 / 84.44 2.95 / 1.48 1.1491 6 3 2 88.15 / 88.43 2.81 / 1.40 1.1073 4 8 0 88.48 / 88.76 1.45 / 0.73 1.1040 4 6 2 88.86 / 89.14 1.14 / 0.57 1.1004 2 7 2 89.79 / 90.08 1.98 / 0.99 1.0913 7 5 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.