| Short-Range | |||
| interactiona | A (eV) | F (Å) | C (eV Å6) |
| Mn4+• • •O2− | 1345.15 | 0.324 | 0.0 |
| Mn3+• • •O2− | 1267.5 | 0.324 | 0.0 |
| Li+• • •O2− | 426.48 | 0.3000 | 0.0 |
| O2−• • •O2− | 22764.3 | 0.1490 | 43.0 |
| Shell Model | |||
| species | Y (e) | k (eV Å−2) |
|
| Mn4+ | 4.00 | 150 |
|
| Mn3+ | 3.00 | 850 |
|
| O2− | −2.96 | 57 |
|