Fe4O3F5
Fe4O3F5 is a semiconducting oxide fluoride material investigated for its potential role in catalyzing oxygen-evolution reactions.
About Fe4O3F5
Fe4O3F5 is a complex oxide fluoride material that functions as a semiconductor. Its composition, which incorporates fluorine into an iron-oxide framework, positions it as an intriguing candidate for catalytic research where electronic transport and surface stability are critical factors for performance.
As a metastable phase, this compound represents a specialized material within the broader category of oxygen-evolution catalysts. Its ability to facilitate electrochemical reactions makes it a subject of interest for scientists looking to optimize energy conversion processes through the manipulation of transition metal environments.
Key Properties
Cross-validated computational properties for Fe4O3F5, 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 Fe4O3F5, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.73 | 0.0462 | -7.053 | 4.30 |
| Amm2 (No. 38) | orthorhombic | 1.48 | 0.0895 | -7.010 | 4.26 |
| Imm2 (No. 44) | orthorhombic | 1.50 | 0.0899 | -7.010 | 4.28 |
| Pc (No. 7) | monoclinic | 1.39 | 0.0904 | -7.009 | 4.29 |
| P-1 (No. 2) | triclinic | 1.47 | 0.0918 | -7.008 | 4.25 |
| Cm (No. 8) | monoclinic | 1.59 | 0.0936 | -7.006 | 4.28 |
| Cm (No. 8) | monoclinic | 1.61 | 0.0943 | -7.005 | 4.30 |
| P1 (No. 1) | triclinic | 1.29 | 0.0952 | -7.004 | 4.27 |
| P1 (No. 1) | triclinic | 1.19 | 0.0983 | -7.001 | 4.23 |
| Cm (No. 8) | monoclinic | 1.58 | 0.0984 | -7.001 | 4.29 |
| C2/m (No. 12) | monoclinic | 1.08 | 0.0991 | -7.001 | 4.27 |
| P-1 (No. 2) | triclinic | 1.30 | 0.1013 | -6.998 | 4.21 |
Applications
Where Fe4O3F5 is used.
Frequently Asked Questions
Common questions about Fe4O3F5, answered from cross-validated data.
What is Fe4O3F5?
Fe4O3F5 is a semiconducting oxide fluoride material investigated for its potential role in catalyzing oxygen-evolution reactions.
What is Fe4O3F5 used for?
What is the band gap of Fe4O3F5?
Is Fe4O3F5 a metal, semiconductor, or insulator?
Is Fe4O3F5 thermodynamically stable?
What is the crystal structure of Fe4O3F5?
What is the density of Fe4O3F5?
How many polymorphs of Fe4O3F5 are known?
What elements does Fe4O3F5 contain?
Where does the data for Fe4O3F5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the more conventional and highly stable oxide catalysts such as NiO or the layered lithium-based oxides like LiCoO2, Fe4O3F5 occupies a distinct niche due to its metastable nature and the inclusion of fluorine anions. While materials like LaMnO3 are widely utilized for their robust perovskite structures, Fe4O3F5 provides a different structural motif that challenges traditional design strategies for oxygen-evolution catalysts.
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).
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