3. Charge Redistribution around Fe3+ Vacancy Sites .
| environment | charge state | core charge | binding energy |
|---|---|---|---|
| 3323 | 0 | 0 | N/A |
| –1 | –1 | N/A | |
| –2 | –2 | N/A | |
| –3 | –2 | excess e– not bound | |
| 3224 | 0 | 0 | N/A |
| –1 | –1 | N/A | |
| –2 | –2 | N/A | |
| –1 | excess e– not bound | ||
| –3 | –2 | excess e– not bound | |
| 3125 | 0 | 0 | N/A |
| –1 | –1 | N/A | |
| –2 | –2 | N/A | |
| –3 | –2 | excess e– not bound | |
| –3 | –3 | N/A |
a
The first column lists the local environment by the number of Fe3+ and Fe2+ neighbors (as explained in the main text). The second column shows the defect charge state, the third gives the charge within the core after relaxation, and the fourth column lists the binding energy of any excess charge localized outside the core.