Ziesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070482 Hughes J M, Brown M A Neues Jahrbuch fur Mineralogie, Monatshefte 1989 (1989) 41-47 The crystal structure of ziesite, beta-Cu2V2O7, a thortveitite-type structure with a non-linear X-O-X inter-tetrahedral bond Locality: synthetic CELL PARAMETERS: 7.6970 8.0370 10.1070 90.000 110.330 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.30976 0.07364 0.51407 1.000 0.862 V 0.22457 -0.22252 0.28724 1.000 0.710 O 0.00000 0.13670 0.75000 1.000 1.790 O 0.26470 -0.09700 0.63300 1.000 1.730 O 0.37680 -0.08880 0.39650 1.000 0.980 O 0.23520 0.75170 0.87080 1.000 1.110 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 7 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 31.92675338 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.51 26.21 5.3700 1 1 0 16.74 1.96 5.2960 -1 1 1 18.73 2.65 4.7387 0 0 2 21.02 13.06 4.2269 1 1 1 21.57 8.75 4.1206 -1 1 2 22.12 1.26 4.0185 0 2 0 24.05 10.48 3.6997 0 2 1 24.67 100.00 3.6088 2 0 0 25.30 1.79 3.5205 -2 0 2 28.15 15.94 3.1698 1 1 2 28.85 53.01 3.0949 -1 1 3 29.14 63.17 3.0649 0 2 2 32.22 4.03 2.7785 -2 2 1 33.37 3.43 2.6850 2 2 0 33.85 18.66 2.6480 -2 2 2 35.86 12.54 2.5039 -1 3 1 36.54 5.46 2.4592 1 1 3 37.09 2.73 2.4242 2 2 1 37.27 4.36 2.4124 -3 1 2 37.48 2.04 2.3997 -2 0 4 37.96 7.46 2.3705 -2 2 3 37.98 6.41 2.3694 0 0 4 38.16 4.29 2.3582 1 3 1 38.48 1.04 2.3392 -1 3 2 39.08 17.40 2.3048 3 1 0 40.02 11.86 2.2529 -3 1 3 42.79 16.91 2.1135 2 2 2 43.22 14.48 2.0931 -1 3 3 43.38 1.23 2.0858 3 1 1 43.95 2.50 2.0603 -2 2 4 44.81 1.60 2.0224 -3 1 4 45.67 1.55 1.9864 1 1 4 46.18 1.46 1.9656 0 4 1 46.50 1.05 1.9528 -1 1 5 48.99 3.70 1.8595 1 3 3 49.26 4.00 1.8498 0 4 2 49.31 5.53 1.8482 -3 3 1 49.39 9.96 1.8451 3 1 2 49.60 1.30 1.8379 -1 3 4 49.94 2.23 1.8262 2 2 3 50.59 3.10 1.8044 4 0 0 51.21 1.49 1.7840 -3 1 5 51.30 5.67 1.7809 -2 4 1 52.10 1.51 1.7555 2 4 0 52.43 2.18 1.7450 -2 4 2 52.77 1.00 1.7346 -4 2 2 53.10 1.42 1.7247 2 0 4 53.39 3.39 1.7161 -4 2 1 53.45 2.77 1.7143 0 2 5 54.05 8.93 1.6967 -4 2 3 54.09 2.97 1.6954 0 4 3 54.74 5.08 1.6767 -2 0 6 55.85 2.78 1.6461 4 2 0 57.24 17.35 1.6094 -1 3 5 58.86 2.19 1.5690 -3 1 6 58.94 2.36 1.5671 -1 5 1 59.13 3.63 1.5624 2 4 2 59.76 1.23 1.5474 -2 2 6 60.01 2.91 1.5415 4 2 1 60.54 1.34 1.5294 1 5 1 60.96 2.41 1.5198 4 0 2 61.36 9.03 1.5109 -3 3 5 61.38 2.32 1.5104 -5 1 2 61.76 1.43 1.5021 -5 1 3 61.84 1.04 1.5003 -4 2 5 62.72 1.57 1.4813 -5 1 1 63.26 1.09 1.4701 0 2 6 63.37 1.30 1.4678 -4 0 6 63.84 1.72 1.4581 -5 1 4 63.89 1.36 1.4570 1 5 2 64.26 2.83 1.4495 -1 5 3 64.99 4.52 1.4350 2 4 3 65.14 7.32 1.4320 1 3 5 65.19 2.44 1.4311 3 1 4 65.68 1.17 1.4215 4 2 2 65.72 1.24 1.4208 5 1 0 66.74 3.83 1.4015 -1 1 7 67.45 3.43 1.3886 2 2 5 67.53 1.66 1.3871 -5 1 5 67.58 2.09 1.3861 -3 1 7 67.94 5.09 1.3797 -4 4 1 68.51 2.49 1.3695 -4 4 3 68.79 1.36 1.3647 1 5 3 70.27 3.55 1.3395 0 6 0 70.45 2.53 1.3365 3 5 0 71.08 1.83 1.3262 -3 5 3 72.72 3.44 1.3003 -5 1 6 74.47 1.38 1.2741 -3 5 4 75.74 3.24 1.2558 2 6 0 76.26 1.90 1.2485 5 1 2 76.41 1.21 1.2465 -5 3 5 76.95 1.75 1.2391 1 1 7 77.92 1.32 1.2260 3 5 2 77.94 1.69 1.2258 2 6 1 79.55 1.33 1.2050 -2 2 8 85.61 1.87 1.1345 4 4 3 89.13 1.16 1.0987 1 1 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.