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
7.687 5.54982 10.09 104 110.45 46.17 P1
atom     x     y     z
Cu1  .7638 .8528 .9860
Cu2  .3834 .8528 .5140
Cu3  .6166 .1472 .4860
Cu4  .2362 .1472 .0140
V1   .5641 .4438 .2130
V2   .9921 .4438 .2870
V3   .4359 .5562 .7870
V4   .0079 .5562 .7130
O1   .8646 .2708 .2500
O2   .1354 .7292 .7500
O3   .3631 .8058 .1338
O4   .8311 .8058 .3662
O5   .6369 .1942 .8662
O6   .1689 .1942 .6338
O7   .5344 .1762 .1024
O8   .2894 .1762 .3976
O9   .4656 .8238 .8976
O10  .7106 .8238 .6024
O11  .4846 .5024 .3709
O12  .0130 .5024 .1291
O13  .5154 .4976 .6291
O14  .9870 .4976 .8709