Table 1 Unit cell parameters of different phases of Fe4O5
Details of crystal structures | Phases | ||||
|---|---|---|---|---|---|
Fe4O5-I | Fe4O5-III-a | Fe4O5-III-b | Fe4O5-IV (LT) | Fe4O5-IV (HT)a | |
Pressure (GPa) | Ambient | 11.7 | 11.7 | 25.2 | 48 |
Temperature (K) | 293 | 180 | 180 | 120 | 296 |
Crystal system | Orthorhombic | Monoclinic | Orthorhombic | Monoclinic | Monoclinic |
Space group (No.) | Cmcm (No. 63) | C2/m (No. 12) | C2221 (No. 20) | P21/m (No. 11) | P21/m (No. 11) |
Lattice parameter, a (Å) | 2.89200(5) | 9.675(4) | 8.4492(3) | 5.0145(10) | 4.9408(10) |
Lattice parameter, b (Å) | 9.7979(2) | 8.4493(3) | 9.6750(4) | 12.1155(18) | 11.7880(18) |
Lattice parameter, c (Å) | 12.583(2) | 12.328(7) | 12.328(7) | 5.4282(4) | 5.3287(4) |
β (°) | 90.0(1) | 105.582(11) | 105.320(11) | ||
Unit cell volume, V (Å3) | 356.54 (7) | 1007.8 (6) | 1007.7 (6) | 317.66(8) | 299.33(8) |
Z | 4 | 12 | 12 | 4 | 4 |
Calculated density (g/cm3) | 5.65138 | 5.99868 | 5.99875 | 6.34361 | 6.73215 |
