Fe2OF3
Fe2OF3 is a metastable, semiconducting oxyfluoride material being researched for its potential as a catalyst in oxygen-evolution reactions.
About Fe2OF3
Fe2OF3 is a semiconducting oxyfluoride that functions within the class of oxide oxygen-evolution catalysts. Its unique composition of iron, oxygen, and fluorine positions it as an intriguing candidate for catalytic processes where electronic structure and surface stability are critical for efficient reaction kinetics.
As a metastable material, it represents a specialized area of study in materials science, offering distinct pathways for surface reactivity compared to traditional oxides. Its role in oxygen-evolution catalysis is centered on its ability to facilitate the complex multi-step electron transfer required for splitting water into oxygen.
Key Properties
Cross-validated computational properties for Fe2OF3, 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.
Reported Structures
Lowest-energy structures reported for Fe2OF3, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 1.68 | 0.0366 | -6.926 | 4.23 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0527 | -6.910 | 4.23 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0571 | -6.906 | 4.17 |
| Cm (No. 8) | monoclinic | 1.66 | 0.0636 | -6.899 | 4.20 |
| Pm (No. 6) | monoclinic | 0.79 | 0.0679 | -6.895 | 4.19 |
| Amm2 (No. 38) | orthorhombic | 1.47 | 0.0696 | -6.893 | 4.19 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0710 | -6.892 | 4.21 |
| C2 (No. 5) | monoclinic | 1.37 | 0.0729 | -6.890 | 4.19 |
| Amm2 (No. 38) | orthorhombic | 1.52 | 0.0733 | -6.890 | 4.18 |
| Amm2 (No. 38) | orthorhombic | 1.50 | 0.0738 | -6.889 | 4.18 |
| Pmn21 (No. 31) | orthorhombic | 1.08 | 0.0746 | -6.888 | 4.20 |
| C2 (No. 5) | monoclinic | 1.35 | 0.0746 | -6.888 | 4.18 |
Applications
Where Fe2OF3 is used.
Frequently Asked Questions
Common questions about Fe2OF3, answered from cross-validated data.
What is Fe2OF3?
Fe2OF3 is a metastable, semiconducting oxyfluoride material being researched for its potential as a catalyst in oxygen-evolution reactions.
What is Fe2OF3 used for?
What is the band gap of Fe2OF3?
Is Fe2OF3 a metal, semiconductor, or insulator?
Is Fe2OF3 thermodynamically stable?
What is the crystal structure of Fe2OF3?
What is the density of Fe2OF3?
How many polymorphs of Fe2OF3 are known?
What elements does Fe2OF3 contain?
Where does the data for Fe2OF3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized LiCoO2 or the perovskite-structured LaMnO3, Fe2OF3 exists in a metastable state that presents unique challenges and opportunities for catalytic optimization. While materials like NiO are standard benchmarks in the field, Fe2OF3 provides a distinct chemical environment that may allow for tunable catalytic activity through its fluorine content, setting it apart from the more conventional binary and ternary oxides in this class.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze Fe2OF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →