ε-FeOOH
FeOOH
third-order Birch-Murnaghan · Original · 2017
Why this differs from similar rows?
FeO6 polyhedral (not bulk unit-cell) EOS, low-pressure HOC structure, 0-20 GPa; sibling is the high-pressure HC structure fit over 30-140 GPa.
V₀
10.18
ų
Polyhedron
K₀
205
GPa
Unknown
K′
1.090
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 10.18 | ų | Polyhedron | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| Fe2O3 | 0.5 |
| H2O | 0.5 |
Formula: FeOOH
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- other / unspecified
- Method
- DFT+U / DFT+DMFTfirst-principles DFT (GGA+U), static 0 K calculations
- Sample
- FeO6 polyhedral volume, GGA+U calculations, 0–20 GPa
Source
- Paper
- Elasticity of ε‐FeOOH: Seismic implications for Earth's lower mantle
- Authors
- Elizabeth C. Thompson; A. J. Campbell; Jun Tsuchiya
- DOI
- 10.1002/2017jb014168
- Year
- 2017
- Journal
- Journal of Geophysical Research Solid Earth
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
'The FeO6 polyhedral volume before and after hydrogen bond symmetrization were fit to third-order Birch-Murnaghan equations of state (Table 1).' Table 1: HOC (0–20 GPa): V0 (Å3) 10.18(1); K0 (GPa) 205(10); K'0 1.09(83).
Additional notes
pressure range
0–20 GPa
notes
Polyhedral (FeO6) equation of state, not bulk unit-cell EOS; indicates change in strain accommodation mechanism across hydrogen bond symmetrization