FeOF
Iron oxyfluoride · Iron(III) oxyfluoride
FeOF is a semiconducting iron oxyfluoride material studied for its potential role as a catalyst in oxygen-evolution reactions.
About Iron oxyfluoride
FeOF is a semiconducting oxyfluoride that functions within the class of oxide oxygen-evolution catalysts. Its unique composition, integrating both oxygen and fluorine anions with iron, positions it as a structurally intriguing material for catalytic research and energy storage investigations.
As a near-hull stable compound, FeOF is considered a viable candidate for experimental synthesis and characterization. Its electronic properties and structural flexibility make it a compelling subject for researchers exploring alternative catalysts that move beyond traditional pure oxide frameworks.
Key Properties
Cross-validated computational properties for Iron oxyfluoride, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeOF. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for FeOF, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.55 | 0.0000 | -2.082 | — |
| Pmc21 (No. 26) | orthorhombic | 0.71 | 0.0000 | -1.841 | — |
| Pmc21 (No. 26) | orthorhombic | 0.71 | 0.0000 | -1.841 | — |
| — | — | 1.25 | 0.0106 | -2.072 | — |
| P42/m (No. 84) | tetragonal | 0.00 | 0.0123 | -7.224 | 4.55 |
| Pm (No. 6) | monoclinic | 0.00 | 0.0128 | -1.828 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.0146 | -1.826 | — |
| Pmn21 (No. 31) | orthorhombic | 1.22 | 0.0147 | -7.221 | 4.50 |
| Pnma (No. 62) | orthorhombic | 1.28 | 0.0159 | -7.220 | 4.27 |
| Pmc21 (No. 26) | orthorhombic | 1.29 | 0.0162 | -7.220 | 4.52 |
| I41/a (No. 88) | tetragonal | 1.62 | 0.0163 | -7.220 | 4.48 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0165 | -7.220 | 4.60 |
Applications
Where Iron oxyfluoride is used.
Frequently Asked Questions
Common questions about Iron oxyfluoride, answered from cross-validated data.
What is FeOF?
FeOF is a semiconducting iron oxyfluoride material studied for its potential role as a catalyst in oxygen-evolution reactions.
What is FeOF used for?
What is the band gap of FeOF?
Is FeOF a metal, semiconductor, or insulator?
Is FeOF thermodynamically stable?
What is the crystal structure of FeOF?
What is the density of FeOF?
How many polymorphs of FeOF are known?
What elements does FeOF contain?
Where does the data for FeOF come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader family of oxide oxygen-evolution catalysts, FeOF occupies a distinct niche compared to well-established transition metal oxides like NiO or complex perovskites such as LaMnO3. While many of its class members rely on purely oxide-based lattices, the inclusion of fluorine in FeOF alters its electronic environment, offering a different pathway for catalytic activity compared to the more conventional lithium-based intercalation materials like LiCoO2.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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