TiFeO4
TiFeO4 is a semiconducting transition metal oxide researched for its potential role in electrochemical oxygen-evolution reactions.
About TiFeO4
TiFeO4 is a semiconducting oxide that functions within the broader category of oxygen-evolution catalysts. Its electronic structure is a key area of study for researchers aiming to optimize charge transfer processes during electrochemical water splitting.
Despite its status as a thermodynamically unstable phase situated above the hull, the compound remains a subject of significant interest in materials science. With multiple reported structures across various databases, it serves as a valuable case study for understanding the synthesis and stability of complex transition metal oxides.
Key Properties
Cross-validated computational properties for TiFeO4, 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 TiFeO4, 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. |
|---|---|---|---|---|---|
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.1075 | -8.384 | 3.97 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1080 | -8.384 | 3.97 |
| C2221 (No. 20) | orthorhombic | 0.47 | 0.1114 | -8.380 | 3.97 |
| P1 (No. 1) | triclinic | 0.08 | 0.1115 | -8.380 | 3.97 |
| C222 (No. 21) | orthorhombic | 0.32 | 0.1171 | -8.374 | 4.00 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.1212 | -8.370 | 3.98 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.97 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.36 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 4.16 |
| C222 (No. 21) | Orthorhombic | — | — | — | 4.00 |
| C222 (No. 21) | Orthorhombic | — | — | — | 4.32 |
| C222 (No. 21) | Orthorhombic | — | — | — | 4.17 |
Applications
Where TiFeO4 is used.
Frequently Asked Questions
Common questions about TiFeO4, answered from cross-validated data.
What is TiFeO4?
TiFeO4 is a semiconducting transition metal oxide researched for its potential role in electrochemical oxygen-evolution reactions.
What is TiFeO4 used for?
What is the band gap of TiFeO4?
Is TiFeO4 a metal, semiconductor, or insulator?
Is TiFeO4 thermodynamically stable?
What is the crystal structure of TiFeO4?
What is the density of TiFeO4?
How many polymorphs of TiFeO4 are known?
What elements does TiFeO4 contain?
Where does the data for TiFeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, TiFeO4 occupies a unique position compared to more stable, widely utilized materials like LiCoO2 or BiFeO3. While many of its class members are characterized by high thermodynamic stability and well-defined electrochemical performance, TiFeO4 represents a more challenging, metastable system that requires careful synthetic control to stabilize its crystalline framework.
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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