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
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.