Table 1. Basic Crystal Data for β- and γ-Cu2V2O7a.
| phase | β-Cu2V2O7 |
γ-Cu2V2O7 |
||
|---|---|---|---|---|
| data | experiment | DFT | experiment | DFT |
| pressure (GPa) | 0.02 | 0.00 | 0.40 | 0.00 |
| crystal system | monoclinic | monoclinic | triclinic | triclinic |
| space group | C2/c | C2/c | P̅1 | P̅1 |
| a (Å) | 7.6858(11) | 7.7660 | 5.080(5) | 5.0540 |
| b (Å) | 8.0341(9) | 7.9205 | 5.8098(16) | 5.8041 |
| c (Å) | 10.121(3) | 10.0631 | 9.380(4) | 9.4689 |
| α (deg) | 90 | 90 | 100.00(3) | 99.80 |
| β (deg) | 110.39(2) | 109.36 | 97.20(6) | 97.88 |
| γ (deg) | 90 | 90 | 97.18(5) | 97.15 |
| V (Å3) | 585.8(2) | 584.0 | 267.4(3) | 268.0 |
| Z | 4 | 4 | 2 | 2 |
a
Comprehensive experimental crystallographic information is provided in Tables S1–S3.