Table 2 Interatomic Fe–O bond lengths and Debye–Waller factors obtained by EXAFS analysis with uncertainties expressed in brackets. Ab initio theoretically simulated bond lengths are written in italics. The R-factor values of the fit are 0.019 (0.013) for 0 GPa (31 GPa)
From: Stability and nature of the volume collapse of ε-Fe2O3 under extreme conditions
0 GPa | 31 GPa | ||||
|---|---|---|---|---|---|
Fe–O (Å) | σ2(Å2) | Fe–O (Å) | σ2(Å2) | ||
Distorted octahedra1 | 2.04(3) 2.08 | 0.008(2) | Distorted octahedra1 | 1.93(1) 2.11 | 0.012(4) |
Distorted octahedra2 | 1.92(3) 1.96 | 0.008(2) | Regular octahedra1 | 1.87(4) 1.99 | 0.0037(6) |
Regular octahedra | 1.95(2) 1.94 | 0.003(2) | Regular octahedra2 | 1.89(4) 2.01 | 0.0037(6) |
Regular tetrahedra | 1.82(1) 1.89 | 0.003(2) | Distorted octahedra2 | 1.94(1) 2.12 | 0.012(4) |
