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: theoretical study, in a triclinic setting
_database_code_amcsd 0018361
CELL PARAMETERS: 7.8468 5.6213 10.1800 103.610 109.710 45.740
SPACE GROUP: P1
X-RAY WAVELENGTH: 1.541838
Cell Volume: 302.746
Density (g/cm3): 3.740
MAX. ABS. INTENSITY / VOLUME**2: 29.75205147
RIR: 2.590
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
16.28 16.17 5.4433 1 0 0 1
16.28 16.17 5.4432 1 1 0 1
18.52 2.61 4.7918 0 0 2 1
20.67 7.58 4.2968 1 1 1 1
20.67 7.59 4.2966 1 0 1 1
21.44 4.94 4.1437 -1 0 2 1
21.45 4.94 4.1433 -1 -1 2 1
22.08 1.14 4.0259 0 1 0 1
23.97 5.74 3.7118 0 1 1 1
23.98 5.74 3.7115 0 -1 1 1
24.09 100.00 3.6935 2 1 0 1
24.99 1.97 3.5637 -2 -1 2 1
27.69 10.00 3.2216 1 1 2 1
27.69 9.99 3.2214 1 0 2 1
28.67 27.41 3.1136 -1 0 3 1
28.67 27.38 3.1134 -1 -1 3 1
28.97 31.56 3.0825 0 1 2 1
28.97 31.56 3.0822 0 -1 2 1
31.87 2.41 2.8080 -2 0 1 1
31.87 2.41 2.8078 -2 -2 1 1
32.91 1.97 2.7217 2 0 0 1
32.91 1.96 2.7216 2 2 0 1
33.58 9.21 2.6685 -2 0 2 1
33.59 9.22 2.6683 -2 -2 2 1
35.75 6.08 2.5118 -1 1 1 1
35.75 6.07 2.5117 -1 -2 1 1
35.96 2.54 2.4975 1 1 3 1
35.96 2.55 2.4974 1 0 3 1
36.49 1.70 2.4623 2 2 1 1
36.49 1.70 2.4622 2 0 1 1
36.70 2.87 2.4490 -3 -1 2 1
36.70 2.87 2.4489 -3 -2 2 1
37.21 1.73 2.4162 -2 -1 4 1
37.54 6.64 2.3959 0 0 4 1
37.72 4.24 2.3850 -2 0 3 1
37.72 4.24 2.3847 -2 -2 3 1
37.91 2.00 2.3732 1 2 1 1
37.91 2.00 2.3731 1 -1 1 1
38.22 10.77 2.3547 3 1 0 1
38.22 10.78 2.3547 3 2 0 1
39.55 5.78 2.2787 -3 -1 3 1
39.55 5.77 2.2786 -3 -2 3 1
42.06 7.84 2.1484 2 2 2 1
42.06 7.84 2.1483 2 0 2 1
43.05 7.71 2.1010 -1 1 3 1
43.06 7.71 2.1008 -1 -2 3 1
43.69 1.26 2.0718 -2 0 4 1
43.69 1.27 2.0716 -2 -2 4 1
48.25 5.75 1.8862 3 2 2 1
48.25 5.74 1.8862 3 1 2 1
48.49 1.89 1.8774 1 2 3 1
48.49 1.89 1.8773 1 -1 3 1
48.70 2.32 1.8697 -3 0 1 1
48.70 2.32 1.8697 -3 -3 1 1
49.07 1.52 1.8565 2 2 3 1
49.07 1.52 1.8564 2 0 3 1
49.09 1.95 1.8559 0 2 2 1
49.09 1.95 1.8558 0 -2 2 1
49.35 2.19 1.8468 4 2 0 1
51.01 3.30 1.7905 -2 1 1 1
51.01 3.30 1.7904 -2 -3 1 1
52.03 1.12 1.7575 2 1 4 1
52.19 1.10 1.7527 -2 1 2 1
52.19 1.09 1.7526 -2 -3 2 1
52.37 1.79 1.7469 -4 -1 1 1
52.37 1.78 1.7469 -4 -3 1 1
52.90 1.84 1.7307 0 1 5 1
52.91 1.84 1.7305 0 -1 5 1
53.30 5.22 1.7187 -4 -1 3 1
53.31 5.21 1.7186 -4 -3 3 1
53.83 1.69 1.7031 0 2 3 1
53.83 1.69 1.7030 0 -2 3 1
54.35 5.32 1.6881 -2 -1 6 1
54.68 1.76 1.6786 4 1 0 1
54.68 1.75 1.6786 4 3 0 1
56.88 9.07 1.6187 -1 1 5 1
56.89 9.07 1.6185 -1 -2 5 1
58.43 1.26 1.5796 -3 -1 6 1
58.43 1.26 1.5795 -3 -2 6 1
58.50 1.72 1.5777 2 3 2 1
58.50 1.73 1.5776 2 -1 2 1
58.67 1.52 1.5735 4 3 1 1
58.67 1.52 1.5735 4 1 1 1
58.78 1.18 1.5708 -1 2 1 1
58.79 1.18 1.5707 -1 -3 1 1
59.40 3.70 1.5561 4 2 2 1
60.97 4.66 1.5197 -3 0 5 1
60.97 4.66 1.5196 -3 -3 5 1
62.78 1.18 1.4801 -4 -2 6 1
63.73 1.30 1.4604 3 2 4 1
63.73 1.29 1.4604 3 1 4 1
64.06 1.42 1.4535 -1 2 3 1
64.07 1.42 1.4534 -1 -3 3 1
64.21 2.74 1.4506 2 3 3 1
64.21 2.74 1.4505 2 -1 3 1
64.34 3.46 1.4480 1 2 5 1
64.34 3.46 1.4479 1 -1 5 1
66.11 1.99 1.4134 -1 0 7 1
66.11 1.98 1.4134 -1 -1 7 1
66.25 2.11 1.4108 2 2 5 1
66.25 2.11 1.4107 2 0 5 1
67.01 2.65 1.3965 -4 0 1 1
67.09 1.01 1.3951 -3 -1 7 1
67.09 1.01 1.3951 -3 -2 7 1
67.81 1.56 1.3819 -4 0 3 1
69.78 1.64 1.3477 -3 1 0 1
70.13 3.70 1.3420 0 3 0 1
75.35 1.58 1.2613 -2 2 0 1
83.93 1.01 1.1529 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.