Tomichite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070685 Grey I E, Madsen I C, Harris D C American Mineralogist 72 (1987) 201-208 Barian tomichite, Ba.5(As2).5Ti2(V,Fe)5O13(OH), its crystal structure and relationship to derbylite and tomichite CELL PARAMETERS: 7.1260 14.2150 5.0352 90.000 104.888 90.000 SPACE GROUP: A2/m ATOM X Y Z OCCUPANCY ISO(B) Ti 0.00000 0.00000 0.00000 0.550 0.670 V 0.00000 0.00000 0.00000 0.225 0.670 Fe 0.00000 0.00000 0.00000 0.225 0.670 Ti 0.00000 0.61720 0.00000 0.450 0.832 V 0.00000 0.61720 0.00000 0.275 0.832 Fe 0.00000 0.61720 0.00000 0.275 0.832 Ti 0.31710 0.19160 0.11850 0.240 0.502 V 0.31710 0.19160 0.11850 0.380 0.502 Fe 0.31710 0.19160 0.11850 0.380 0.502 Ba 0.50000 0.50000 0.00000 0.350 0.817 As 0.58070 0.00000 0.23960 0.470 0.474 O 0.15930 0.09830 0.23290 1.000 0.646 O 0.17410 0.29850 0.22750 1.000 0.658 O 0.50000 0.28590 0.00000 1.000 0.520 O 0.50000 0.09470 0.00000 1.000 1.055 O 0.14880 0.00000 0.71750 1.000 0.771 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 13 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 19.83783400 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.45 54.83 7.1075 0 2 0 12.85 14.73 6.8868 1 0 0 17.93 45.04 4.9459 1 2 0 17.93 50.76 4.9459 -1 2 0 20.43 52.74 4.3466 -1 -1 1 20.43 17.02 4.3466 -1 1 1 25.06 35.15 3.5538 0 4 0 25.76 9.54 3.4586 1 -1 1 25.76 28.61 3.4586 1 1 1 25.87 10.57 3.4434 2 0 0 26.25 5.19 3.3948 0 3 1 27.12 45.61 3.2876 -1 -3 1 27.12 10.83 3.2876 -1 3 1 28.26 7.32 3.1581 1 4 0 28.26 60.35 3.1581 -1 4 0 28.34 20.24 3.1489 -2 1 1 28.81 76.87 3.0989 2 2 0 28.81 23.13 3.0989 -2 2 0 31.40 30.55 2.8491 1 3 1 31.40 7.27 2.8491 1 -3 1 33.59 6.20 2.6684 -2 -3 1 33.59 21.90 2.6684 -2 3 1 35.85 1.22 2.5052 -1 0 2 36.17 10.33 2.4831 2 -1 1 36.33 27.23 2.4729 -2 4 0 36.33 12.92 2.4729 2 4 0 36.61 16.27 2.4548 0 5 1 37.26 11.40 2.4133 -1 -5 1 37.26 4.48 2.4133 -1 5 1 37.98 30.45 2.3692 0 6 0 38.09 6.26 2.3627 -1 -2 2 38.09 4.96 2.3627 -1 2 2 39.13 5.03 2.3019 0 2 2 39.37 3.00 2.2885 -3 -1 1 39.48 15.99 2.2826 -2 0 2 40.26 11.99 2.2403 1 6 0 40.26 1.54 2.2403 -1 6 0 40.52 12.29 2.2262 2 -3 1 40.52 3.45 2.2262 2 3 1 40.58 8.65 2.2229 1 5 1 40.58 3.37 2.2229 1 -5 1 41.33 3.42 2.1845 3 2 0 41.33 7.37 2.1845 -3 2 0 42.36 1.37 2.1338 -2 -5 1 44.23 1.10 2.0476 -1 4 2 44.23 2.34 2.0476 -1 -4 2 44.42 3.90 2.0392 1 2 2 44.42 3.17 2.0392 1 -2 2 45.16 10.65 2.0076 0 4 2 46.53 4.92 1.9518 -2 6 0 46.53 7.83 1.9518 2 6 0 46.92 8.14 1.9364 -3 0 2 47.13 4.13 1.9283 3 4 0 47.33 2.80 1.9206 -2 4 2 48.42 1.59 1.8800 3 1 1 48.58 2.90 1.8741 0 7 1 49.10 3.91 1.8554 -1 7 1 49.94 1.54 1.8262 1 4 2 50.81 17.18 1.7969 -3 -5 1 50.81 19.38 1.7969 -3 5 1 51.24 6.04 1.7829 2 0 2 51.43 2.52 1.7769 0 8 0 51.81 3.28 1.7646 1 -7 1 51.99 3.76 1.7590 -4 -1 1 53.21 4.09 1.7213 -1 6 2 53.24 1.54 1.7205 1 8 0 53.29 1.75 1.7190 -2 -7 1 54.02 2.75 1.6974 0 6 2 54.87 1.51 1.6733 4 2 0 54.87 1.39 1.6733 -4 2 0 55.11 3.55 1.6664 -1 -1 3 55.34 2.23 1.6602 -4 -3 1 55.76 1.69 1.6486 3 6 0 57.04 12.68 1.6146 -4 0 2 57.16 1.68 1.6116 0 1 3 57.86 1.31 1.5936 2 -4 2 58.27 2.92 1.5835 1 -6 2 58.34 2.41 1.5817 -1 3 3 58.34 1.26 1.5817 2 7 1 58.45 11.84 1.5790 -2 8 0 58.45 10.50 1.5790 2 8 0 58.50 11.58 1.5778 3 -5 1 58.50 10.25 1.5778 3 5 1 58.63 2.11 1.5745 -4 -2 2 58.63 3.27 1.5745 -4 2 2 59.68 2.24 1.5494 4 4 0 59.68 9.17 1.5494 -4 4 0 60.31 3.83 1.5346 0 3 3 61.75 1.73 1.5023 0 9 1 61.96 2.09 1.4976 4 1 1 62.19 1.37 1.4926 -1 -9 1 62.19 1.08 1.4926 -1 9 1 62.34 2.68 1.4896 3 0 2 62.44 2.28 1.4872 1 1 3 63.26 1.01 1.4700 -4 4 2 64.27 2.19 1.4493 -1 -8 2 64.27 2.64 1.4493 -1 8 2 64.29 3.32 1.4489 -3 -3 3 64.29 2.30 1.4489 -3 3 3 64.48 6.79 1.4451 -1 5 3 64.48 4.84 1.4451 -1 -5 3 64.53 1.20 1.4441 1 9 1 64.98 1.21 1.4352 4 3 1 65.45 1.60 1.4261 1 -3 3 65.68 20.96 1.4215 0 10 0 65.82 1.45 1.4188 -2 -9 1 67.22 1.30 1.3928 -4 6 0 67.22 3.77 1.3928 4 6 0 67.25 2.15 1.3922 -1 10 0 68.81 2.22 1.3643 -5 -3 1 68.81 3.65 1.3643 -5 3 1 68.82 1.74 1.3641 1 8 2 68.82 2.08 1.3641 1 -8 2 69.52 4.81 1.3522 5 2 0 69.52 1.01 1.3522 -5 2 0 70.33 1.15 1.3386 2 9 1 70.59 1.09 1.3342 -4 -6 2 71.25 3.32 1.3235 1 5 3 71.25 4.68 1.3235 1 -5 3 74.88 2.49 1.2681 -5 -4 2 75.38 4.42 1.2609 4 0 2 75.97 4.57 1.2526 -2 0 4 76.23 1.89 1.2490 0 11 1 76.77 1.27 1.2416 4 -2 2 77.22 1.94 1.2354 -1 2 4 77.36 1.02 1.2336 -2 2 4 78.65 2.36 1.2165 0 0 4 79.05 1.82 1.2114 -3 0 4 79.68 1.35 1.2034 5 3 1 79.68 2.23 1.2034 5 -3 1 80.02 7.99 1.1991 0 2 4 80.35 2.00 1.1949 -4 -8 2 80.35 1.73 1.1949 -4 8 2 81.34 4.65 1.1829 -1 -4 4 81.65 1.23 1.1792 -4 9 1 82.65 2.80 1.1674 1 12 0 83.36 1.71 1.1594 -6 0 2 83.93 1.38 1.1529 3 3 3 84.39 2.87 1.1478 6 0 0 84.71 1.15 1.1442 -6 2 2 85.68 1.46 1.1338 1 -2 4 85.74 1.51 1.1331 -6 2 0 86.15 1.02 1.1288 -3 -11 1 86.98 1.32 1.1202 2 12 0 87.25 2.05 1.1174 -5 -5 3 87.25 1.68 1.1174 -5 5 3 88.11 1.51 1.1087 -1 6 4 88.24 1.38 1.1073 -2 6 4 89.73 3.55 1.0929 1 4 4 89.79 1.04 1.0922 6 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.