FeO2F
FeO2F is a semiconducting iron oxyfluoride material investigated for its potential utility in oxygen-evolution catalysis.
About FeO2F
FeO2F is a semiconducting oxyfluoride that functions within the broader class of oxide oxygen-evolution catalysts. Its unique composition of iron, oxygen, and fluorine positions it as an intriguing subject for investigating catalytic activity in electrochemical systems. Despite its complex structural landscape, it remains a focal point for researchers aiming to tune electronic properties through anion substitution. Because it sits above the thermodynamic hull, this compound is considered metastable, presenting significant challenges and opportunities for synthesis and stabilization in experimental environments. Its behavior under catalytic conditions is of particular interest for those studying the fundamental mechanisms of water splitting and energy conversion technologies.
Key Properties
Cross-validated computational properties for FeO2F, aggregated across 4 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 FeO2F, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 0.23 | 0.2816 | -5.515 | 2.67 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.3375 | -6.327 | 3.81 |
| C2/c (No. 15) | — | — | — | — | — |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.71 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.98 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.76 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.85 |
| No. 0 | unknown | — | — | — | 0.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.90 |
Applications
Where FeO2F is used.
Frequently Asked Questions
Common questions about FeO2F, answered from cross-validated data.
What is FeO2F?
FeO2F is a semiconducting iron oxyfluoride material investigated for its potential utility in oxygen-evolution catalysis.
What is FeO2F used for?
What is the band gap of FeO2F?
Is FeO2F a metal, semiconductor, or insulator?
Is FeO2F thermodynamically stable?
What is the crystal structure of FeO2F?
What is the density of FeO2F?
How many polymorphs of FeO2F are known?
What elements does FeO2F contain?
Where does the data for FeO2F come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized lithium-based transition metal oxides such as LiCoO2 and LiMn2O4, FeO2F exhibits a distinct metastable character that complicates its practical implementation. While perovskite-structured materials like LaMnO3 and BiFeO3 are frequently studied for their robust catalytic performance, FeO2F offers a different chemical framework by incorporating fluorine to modulate the electronic environment, setting it apart from more conventional binary oxides like NiO.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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