Fe3OF5
Fe3OF5 is a semiconducting iron oxyfluoride material primarily investigated for its potential role in oxygen-evolution catalysis.
About Fe3OF5
Fe3OF5 is a complex iron-based oxyfluoride that functions as a semiconducting material within the broader category of oxide-based oxygen-evolution catalysts. Its unique structural chemistry makes it a subject of significant interest for researchers investigating non-traditional catalytic pathways in electrochemical environments. Although it is classified as a metastable phase, its structural diversity is evidenced by numerous reported configurations across multiple databases. This complexity allows it to serve as a versatile platform for studying how anion substitution influences catalytic activity in transition metal systems.
Key Properties
Cross-validated computational properties for Fe3OF5, 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 Fe3OF5, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.73 | 0.0455 | -6.826 | 4.16 |
| Pmn21 (No. 31) | orthorhombic | 1.42 | 0.0487 | -6.823 | 4.16 |
| P2/m (No. 10) | monoclinic | 1.43 | 0.0497 | -6.822 | 4.13 |
| Pm (No. 6) | monoclinic | 0.01 | 0.0510 | -6.821 | 4.16 |
| Cmmm (No. 65) | orthorhombic | 0.95 | 0.0518 | -6.820 | 4.15 |
| P1 (No. 1) | triclinic | 1.66 | 0.0618 | -6.810 | 4.14 |
| P1 (No. 1) | triclinic | 1.45 | 0.0655 | -6.806 | 4.11 |
| P1 (No. 1) | triclinic | 1.43 | 0.0658 | -6.806 | 4.14 |
| P1 (No. 1) | triclinic | 0.00 | 0.0713 | -6.801 | 4.22 |
| C2/m (No. 12) | monoclinic | 1.57 | 0.0715 | -6.800 | 4.16 |
| P21 (No. 4) | monoclinic | 1.28 | 0.0739 | -6.798 | 4.13 |
| P-1 (No. 2) | triclinic | 1.60 | 0.0749 | -6.797 | 4.11 |
Applications
Where Fe3OF5 is used.
Frequently Asked Questions
Common questions about Fe3OF5, answered from cross-validated data.
What is Fe3OF5?
Fe3OF5 is a semiconducting iron oxyfluoride material primarily investigated for its potential role in oxygen-evolution catalysis.
What is Fe3OF5 used for?
What is the band gap of Fe3OF5?
Is Fe3OF5 a metal, semiconductor, or insulator?
Is Fe3OF5 thermodynamically stable?
What is the crystal structure of Fe3OF5?
What is the density of Fe3OF5?
How many polymorphs of Fe3OF5 are known?
What elements does Fe3OF5 contain?
Where does the data for Fe3OF5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized commercial cathode materials such as LiCoO2 or LiMn2O4, Fe3OF5 occupies a more specialized niche as a metastable catalyst. While perovskite-structured oxides like LaMnO3 and LaNiO3 are frequently studied for their robust electronic properties, Fe3OF5 offers a distinct chemical environment that challenges conventional catalytic design paradigms by incorporating fluorine into the oxide lattice.
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).
- mpaloe — Data from mpaloe.
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