Table 3. Unit Cell Parameters and Energies of the Mg-LDH Crystal Structures with Different Amounts of Fe3+ Cations (2, 4, 6, 8, and 12 per 4 × 3 × 1 Supercell)a.
| parameters | Mg:Al10Fe2SLTa | Mg:Al8Fe4DL | Mg:Al8Fe4SL | Mg:Al6Fe6 | Mg:Al4Fe8 | Mg:Fe12 |
|---|---|---|---|---|---|---|
| a | 3.070 | 3.073 | 3.068 | 3.079 | 3.088 | 3.112 |
| b | 3.059 | 3.068 | 3.058 | 3.074 | 3.082 | 3.105 |
| c | 22.261 | 22.298 | 22.278 | 22.298 | 22.306 | 22.316 |
| α | 89.4 | 89.6 | 89.4 | 89.4 | 89.5 | 89.5 |
| β | 90.1 | 90.1 | 90.2 | 90.2 | 90.1 | 90.3 |
| γ | 120.3 | 120.3 | 120.3 | 120.1 | 120.1 | 119.9 |
| energy | –6789.6289 | –6913.9565 | –6913.9054 | –7038.2345 | –7162.5870 | –7411.2842 |
a
Distances are given in Å, angles in degrees, and energies (E) in eV per unit cell.