Table 1.
CSP Results Showing List of Unique Crystal Structuresa Ranked on the Basis of the Calculated Lattice Energy and Density
| Compound | Fe3O4 | Fe3O4/SiO2/APTS | Fe3O4/SiO2/APTS~Schiff Base | Fe3O4/SiO2/APTS~Schiff Base-Cu(II) |
|---|---|---|---|---|
| Crystal system | Rhombohedral | Rhombohedral | Rhombohedral | Rhombohedral |
| Space group | P1 | P1 | P1 | P1 |
| a(Å) | 6.034 | 8.466 | 9.953 | 9.721 |
| b(Å) | 6.034 | 8.466 | 9.953 | 9.721 |
| c(Å) | 6.034 | 8.466 | 9.953 | 9.721 |
| α(º) | 60.00 | 90.000 | 90.000 | 90.000 |
| β(º) | 60.00 | 90.000 | 90.000 | 90.000 |
| γ(º) | 60.00 | 90.000 | 90.000 | 90.000 |
| Cell volume | – | 606.957 | 986.055 | 918.772 |
| Final energy | −8688.084 eV | −12,044.134 eV | −16,511.406 eV | −18,147.712 eV |
Note: aUnit-cell geometrical parameters of compounds were determined in Materials studio 2017.