Table 2. Bader Charges (Q, in |e|), Assigned Formal Charges, and the Numbers of Projected Unpaired Electron (Nα–Nβ) of Ni and Co at Tetrahedral and Octahedral Sites and the Total Magnetization per Formula Unit (Nα–Nβ, total) of the Inverse, 50% Intermediate, and Normal NiCo2O4 in a Primitive Unit Cell.
| cations | properties | inverse | 50% intermediate | normal |
|---|---|---|---|---|
| Ni(Td) | Q | +1.33 | +1.21 | |
| formal charge | +2 to +3 | ∼+2 | ||
| Nα–Nβ | 1.998 | 1.791 | ||
| Ni(Oh) | Q | +1.20 | +1.19 | |
| formal charge | ∼+2 | ∼+2 | ||
| Nα–Nβ | –1.670 | –1.661 | ||
| Co(Td) | Q | +1.49 | +1.33 | |
| formal charge | ∼+3 | +2 to +3 | ||
| Nα–Nβ | 3.022 | 2.696 | ||
| Co(Oh) | Q | +1.38 | +1.35 | +1.32 |
| formal charge | +3 | +3 | +3 | |
| Nα–Nβ | 0.060 | 0.070 | –0.260 | |
| Nα–Nβ, total | 2 | 2 | 2 |