Table 2.
Experimentally observed rR features, DFT vibrational predictions (18O-isotopic shifts in parentheses) and DFT-optimized geometric parameters for the small Al T-site (T-CuII2O) and large lattice (L-CuII2O) models.
| rR Features |
Geometric Parameters |
||||||
|---|---|---|---|---|---|---|---|
| Cu-O-Cu bend (Δ18O2)/cm−1 | νs, (Δ18O2)/cm−1 | νas, (Δ18O2)/cm−1 | Al-T-site, (Δ18O2)/cm−1 | ∠Cu-O-Cu | Cu-O, Å | Cu-Cu, Å | |
| Experiment | 237 (−3) | 456 (−8) | 870 (−40) | 514/540 (0) | |||
| T-CuII2O (calcd) | 300 (−3) | 498 (−6) | 890 (−42) | 571 (0) | 138° | 1.74 | 3.29 |
| L-CuII2O (calcd) | 253 (−2) | 456 (−5) | 852 (−37) | 556/568 (0) | 139° | 1.75/1.76 | 3.29 |