Sonoraite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070745 Donnay G, Stewart J M, Preston H Tschermaks Mineralogische und Petrographische Mitteilungen 14 (1970) 27-44 The crystal structure of sonoraite, Fe3+Te4+O3(OH)*H2O Locality: Sonora, Mexico CELL PARAMETERS: 11.0110 10.2800 7.9390 90.000 108.360 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.53030 0.00330 0.21110 1.000 0.662 Fe 0.87750 0.07960 0.42220 1.000 1.040 Te 0.71890 0.33680 0.21340 1.000 0.816 Te 0.38640 0.21540 0.41040 1.000 0.676 O 0.82000 0.45120 0.12690 1.000 1.170 O 0.53120 0.13140 0.39130 1.000 0.740 O 0.84580 0.27060 0.41710 1.000 0.950 O 0.46750 0.12180 -0.00960 1.000 0.860 O 0.33940 -0.03010 0.16530 1.000 1.030 O 0.41290 0.34310 0.14550 1.000 0.810 OH 0.06090 0.39530 0.07710 1.000 1.180 OH 0.71140 0.04990 0.23300 1.000 1.000 Wa 0.95880 0.09670 0.20750 1.000 1.680 Wa 0.16550 0.33280 0.47110 1.000 2.180 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 46.14019236 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.46 100.00 10.4505 1 0 0 12.08 12.54 7.3286 1 1 0 14.58 16.69 6.0772 0 1 1 17.25 3.50 5.1400 0 2 0 18.66 10.80 4.7547 1 1 1 19.05 27.26 4.6581 2 1 0 19.24 6.10 4.6123 1 2 0 19.39 1.42 4.5786 -2 1 1 20.92 4.06 4.2461 0 2 1 23.62 2.52 3.7674 0 0 2 23.98 3.93 3.7108 1 2 1 24.06 5.88 3.6993 -1 1 2 24.29 7.35 3.6643 2 2 0 24.39 28.22 3.6496 -2 0 2 24.56 1.48 3.6253 -2 2 1 25.14 3.02 3.5421 2 1 1 25.18 7.69 3.5374 0 1 2 25.91 1.66 3.4393 -2 1 2 26.05 10.37 3.4203 -3 1 1 27.03 27.69 3.2992 3 1 0 27.39 13.97 3.2561 1 3 0 27.58 7.50 3.2340 1 0 2 28.43 20.87 3.1394 -1 2 2 28.62 5.63 3.1193 0 3 1 28.78 37.36 3.1019 -1 3 1 28.91 1.77 3.0881 -3 0 2 28.94 27.21 3.0850 1 1 2 29.36 27.76 3.0416 2 2 1 29.39 3.76 3.0386 0 2 2 30.03 19.93 2.9758 -2 2 2 30.22 1.76 2.9576 -3 1 2 31.01 7.77 2.8836 3 2 0 31.21 1.85 2.8655 2 3 0 31.43 6.68 2.8467 -2 3 1 32.72 5.92 2.7371 3 1 1 33.42 1.59 2.6814 2 0 2 33.72 6.62 2.6577 -4 1 1 33.86 4.30 2.6471 -3 2 2 34.57 8.00 2.5946 2 1 2 35.10 7.76 2.5569 -4 0 2 35.38 2.38 2.5367 2 3 1 35.41 2.61 2.5350 0 3 2 35.45 6.38 2.5321 4 1 0 35.53 7.55 2.5269 -2 1 3 35.99 4.71 2.4956 1 4 0 36.06 8.05 2.4908 -3 3 1 36.14 2.50 2.4855 3 2 1 36.20 4.14 2.4813 -4 1 2 36.79 3.68 2.4429 3 3 0 36.96 3.29 2.4324 0 4 1 37.06 1.44 2.4256 -4 2 1 38.27 1.47 2.3520 1 3 2 38.66 2.96 2.3290 4 2 0 38.73 2.17 2.3250 -2 2 3 38.86 2.53 2.3176 1 4 1 39.06 1.02 2.3062 2 4 0 39.27 4.06 2.2940 -3 3 2 39.36 1.56 2.2893 -4 2 2 39.95 4.66 2.2566 0 2 3 40.43 1.09 2.2313 3 0 2 41.04 1.05 2.1991 -3 2 3 42.12 1.14 2.1453 -4 3 1 42.33 1.64 2.1351 -5 0 2 42.56 3.16 2.1241 2 4 1 43.14 2.05 2.0969 -3 4 1 43.28 5.54 2.0905 -5 1 2 43.28 6.11 2.0904 -1 3 3 43.35 1.86 2.0873 1 2 3 43.79 2.37 2.0674 4 2 1 44.20 1.30 2.0493 -4 3 2 44.22 1.52 2.0482 5 1 0 44.74 6.16 2.0257 0 3 3 44.80 1.24 2.0229 -5 2 1 45.73 2.52 1.9838 -3 3 3 45.85 8.27 1.9790 -1 5 1 46.03 3.00 1.9718 -5 2 2 46.93 2.82 1.9361 5 2 0 47.08 4.09 1.9301 -1 1 4 47.52 3.23 1.9132 2 5 0 47.73 2.97 1.9055 3 4 1 48.24 3.98 1.8866 4 0 2 48.47 3.96 1.8781 -4 4 1 49.10 6.93 1.8556 4 1 2 49.10 3.89 1.8554 2 4 2 49.17 8.46 1.8529 0 1 4 49.77 1.20 1.8321 4 4 0 49.97 2.18 1.8252 -1 5 2 49.98 5.88 1.8248 -4 0 4 50.49 3.95 1.8075 -3 2 4 50.58 2.08 1.8047 0 5 2 50.82 1.84 1.7967 -4 1 4 50.83 2.71 1.7963 0 4 3 53.18 3.24 1.7224 -6 2 1 53.27 1.90 1.7196 -4 2 4 53.35 6.35 1.7173 6 1 0 53.55 2.48 1.7114 -3 5 2 53.69 3.02 1.7073 1 4 3 53.78 1.87 1.7046 -1 3 4 54.25 1.85 1.6908 1 6 0 54.33 1.62 1.6884 3 2 3 54.46 6.49 1.6849 3 4 2 54.49 4.57 1.6841 -5 3 3 55.14 1.71 1.6657 -4 4 3 55.15 1.37 1.6653 3 5 1 55.17 1.70 1.6648 1 2 4 55.82 1.28 1.6469 -4 5 1 56.07 1.18 1.6402 5 3 1 56.37 1.55 1.6321 1 6 1 56.66 1.69 1.6246 -2 6 1 56.70 1.47 1.6236 5 0 2 56.77 1.72 1.6217 -1 5 3 56.77 1.20 1.6215 5 4 0 56.91 1.34 1.6180 -6 2 3 56.95 1.41 1.6170 2 0 4 57.05 1.36 1.6143 -2 5 3 57.52 1.24 1.6023 -4 5 2 57.71 3.01 1.5974 2 1 4 58.21 1.01 1.5849 3 3 3 58.80 4.86 1.5704 -3 5 3 58.83 1.11 1.5697 -2 4 4 59.23 1.14 1.5600 2 6 1 59.25 2.71 1.5596 0 6 2 59.33 1.35 1.5576 -3 1 5 59.69 1.32 1.5492 -3 6 1 59.90 2.18 1.5441 -6 0 4 59.97 1.33 1.5425 2 2 4 60.68 2.79 1.5262 -6 3 3 61.11 1.60 1.5165 -2 2 5 61.19 1.83 1.5147 -5 3 4 61.22 1.47 1.5140 1 6 2 61.35 3.55 1.5111 5 4 1 61.75 1.59 1.5023 -5 5 1 62.14 1.24 1.4938 -7 2 1 62.18 1.07 1.4930 -7 1 3 63.38 2.58 1.4675 3 4 3 63.39 2.31 1.4672 5 3 2 64.60 2.33 1.4428 6 3 1 64.66 1.18 1.4414 0 7 1 65.11 2.08 1.4327 4 6 0 65.49 1.09 1.4253 -7 3 2 65.73 1.21 1.4205 -6 4 3 65.92 1.19 1.4169 3 2 4 66.96 1.22 1.3975 -4 3 5 67.25 2.14 1.3922 -7 1 4 68.86 3.10 1.3635 -8 1 2 69.72 1.16 1.3488 -4 6 3 70.06 2.16 1.3430 -5 3 5 70.53 2.73 1.3352 -1 4 5 70.59 3.16 1.3343 -7 4 1 70.93 1.31 1.3287 2 1 5 72.04 1.39 1.3109 -3 1 6 72.20 1.77 1.3084 -2 1 6 72.65 1.07 1.3015 -8 2 3 72.98 1.54 1.2963 -2 6 4 74.98 1.59 1.2667 0 8 1 76.43 1.31 1.2463 -2 8 1 76.49 1.24 1.2454 -6 6 2 77.54 2.67 1.2311 4 7 1 78.18 1.57 1.2226 7 2 2 78.30 1.28 1.2210 5 0 4 78.65 1.03 1.2165 -6 0 6 80.80 1.58 1.1894 2 7 3 81.53 1.19 1.1807 6 3 3 82.13 1.19 1.1736 1 5 5 85.79 1.00 1.1326 9 2 0 88.18 1.73 1.1079 -4 8 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.