Table 2 Lattice parameters for various oxygen defect structures calculated by geometry optimisation of the unit cell.
Structure | a (Ã…) | b (Ã…) | c (Ã…) |
|---|---|---|---|
ICSD (Collection code 44116)83 | 3.82 | 3.89 | 11.68 |
Pristine | 3.82 | 3.88 | 11.66 |
Interstitial O at site I | 3.83 | 3.88 | 12.17 |
Vacancy at O(2) site | 3.82 | 3.88 | 11.68 |
Frenkel defect O(2) → (0,0,0.5) | 3.82 | 3.89 | 12.23 |
Vacancy at O(1) site | 3.84 | 3.84 | 11.67 |
Vacancy at O(4) site | 3.84 | 3.89 | 11.67 |
