Ziesite Yashima M, Suzuki R O Physical Review B79 (2009) 125201-6 Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: A GGA+U study Note: this is a modification of the monoclinic structure from the Calvo & Faggiani (1975) paper, in the triclinic setting Locality: synthetic _database_code_amcsd 0018362 CELL PARAMETERS: 7.6870 5.5498 10.0900 104.000 110.450 46.170 SPACE GROUP: P1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 290.958 Density (g/cm3): 3.891 MAX. ABS. INTENSITY / VOLUME**2: 30.92318874 RIR: 2.587 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 16.55 13.19 5.3550 1 0 0 1 16.55 13.19 5.3549 1 1 0 1 18.77 2.81 4.7271 0 0 2 1 21.08 8.88 4.2137 1 1 1 1 21.08 8.88 4.2136 1 0 1 1 21.60 4.85 4.1135 -1 0 2 1 21.60 4.85 4.1133 -1 -1 2 1 22.20 1.18 4.0036 0 1 0 1 24.14 5.52 3.6867 0 1 1 1 24.14 5.52 3.6866 0 -1 1 1 24.72 100.00 3.6013 2 1 0 1 25.32 3.23 3.5178 -2 -1 2 1 28.24 8.79 3.1599 1 1 2 1 28.24 8.79 3.1599 1 0 2 1 28.90 29.08 3.0894 -1 0 3 1 28.90 29.07 3.0892 -1 -1 3 1 29.23 32.80 3.0552 0 1 2 1 29.23 32.79 3.0550 0 -1 2 1 32.30 2.37 2.7719 -2 0 1 1 32.30 2.37 2.7718 -2 -2 1 1 33.47 1.42 2.6775 2 0 0 1 33.47 1.42 2.6775 2 2 0 1 33.92 8.29 2.6427 -2 0 2 1 33.92 8.28 2.6425 -2 -2 2 1 35.99 7.04 2.4956 -1 1 1 1 35.99 7.04 2.4955 -1 -2 1 1 36.65 2.38 2.4518 1 1 3 1 36.65 2.38 2.4518 1 0 3 1 37.20 1.35 2.4168 2 2 1 1 37.20 1.35 2.4168 2 0 1 1 37.32 2.38 2.4094 -3 -1 2 1 37.32 2.38 2.4093 -3 -2 2 1 37.52 1.30 2.3972 -2 -1 4 1 38.03 3.58 2.3662 -2 0 3 1 38.03 3.58 2.3661 -2 -2 3 1 38.07 6.82 2.3635 0 0 4 1 38.30 1.92 2.3499 1 2 1 1 38.30 1.92 2.3499 1 -1 1 1 39.17 8.92 2.2997 3 1 0 1 39.17 8.92 2.2997 3 2 0 1 40.06 6.71 2.2507 -3 -1 3 1 40.06 6.71 2.2506 -3 -2 3 1 42.93 8.82 2.1068 2 2 2 1 42.93 8.82 2.1068 2 0 2 1 43.35 7.55 2.0872 -1 1 3 1 43.35 7.54 2.0871 -1 -2 3 1 43.50 1.31 2.0804 3 2 1 1 43.50 1.31 2.0804 3 1 1 1 44.03 1.82 2.0568 -2 0 4 1 44.03 1.82 2.0566 -2 -2 4 1 49.16 2.24 1.8534 1 2 3 1 49.16 2.24 1.8533 1 -1 3 1 49.44 3.43 1.8435 -3 0 1 1 49.44 3.43 1.8434 -3 -3 1 1 49.44 1.98 1.8434 0 2 2 1 49.45 1.98 1.8433 0 -2 2 1 49.54 5.54 1.8399 3 2 2 1 49.54 5.54 1.8399 3 1 2 1 50.11 1.14 1.8204 2 2 3 1 50.11 1.14 1.8204 2 0 3 1 50.70 2.44 1.8006 4 2 0 1 51.48 2.82 1.7752 -2 1 1 1 51.48 2.82 1.7752 -2 -3 1 1 53.27 1.67 1.7195 2 1 4 1 53.51 2.04 1.7126 -4 -1 1 1 53.51 2.04 1.7126 -4 -3 1 1 53.60 1.57 1.7098 0 1 5 1 53.60 1.57 1.7097 0 -1 5 1 54.13 4.39 1.6943 -4 -1 3 1 54.13 4.39 1.6943 -4 -3 3 1 54.29 1.56 1.6898 0 2 3 1 54.29 1.56 1.6897 0 -2 3 1 54.83 6.15 1.6743 -2 -1 6 1 57.40 9.18 1.6054 -1 1 5 1 57.40 9.18 1.6053 -1 -2 5 1 58.93 1.16 1.5672 -3 -1 6 1 58.93 1.16 1.5672 -3 -2 6 1 59.17 1.21 1.5615 -1 2 1 1 59.17 1.21 1.5615 -1 -3 1 1 59.35 1.84 1.5571 2 3 2 1 59.35 1.84 1.5571 2 -1 2 1 60.19 1.44 1.5375 4 1 1 1 60.19 1.44 1.5375 4 3 1 1 61.14 2.34 1.5157 4 2 2 1 61.48 4.70 1.5082 -3 0 5 1 61.48 4.70 1.5081 -3 -3 5 1 63.42 1.84 1.4666 -4 -2 6 1 64.50 1.52 1.4448 -1 2 3 1 64.50 1.52 1.4447 -1 -3 3 1 65.24 2.47 1.4302 2 3 3 1 65.24 2.47 1.4301 2 -1 3 1 65.37 3.71 1.4276 1 2 5 1 65.37 3.71 1.4276 1 -1 5 1 65.41 1.25 1.4268 3 2 4 1 65.41 1.25 1.4268 3 1 4 1 66.90 1.97 1.3986 -1 0 7 1 66.90 1.97 1.3985 -1 -1 7 1 67.68 1.92 1.3844 2 2 5 1 67.68 1.92 1.3843 2 0 5 1 68.14 2.37 1.3761 -4 0 1 1 68.69 1.72 1.3665 -4 0 3 1 70.57 3.75 1.3345 0 3 0 1 70.71 1.61 1.3323 -3 1 0 1 71.31 1.01 1.3225 -3 1 3 1 76.06 1.67 1.2514 -2 2 0 1 85.95 1.00 1.1310 4 0 3 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.