TiFe2O5
pseudobrookite · iron titanium oxide
TiFe2O5 is a semiconducting, metastable iron-titanium oxide utilized primarily in the study and development of oxygen-evolution catalysts.
About pseudobrookite
TiFe2O5 is a semiconducting oxide that functions as a metastable phase within the broader family of oxygen-evolution catalysts. Its unique structural arrangement allows it to participate in electrochemical processes, making it a subject of interest for researchers seeking to optimize catalytic efficiency in energy conversion systems.
Because it exists in a metastable state, this compound offers distinct pathways for reactivity compared to more thermodynamically stable oxides. Its electronic character is well-suited for applications where charge transfer at the electrode-electrolyte interface is critical for driving oxygen evolution reactions.
Key Properties
Cross-validated computational properties for pseudobrookite, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiFe2O5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for TiFe2O5, 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. |
|---|---|---|---|---|---|
| — | — | 1.49 | 0.0000 | -2.257 | — |
| — | — | 1.47 | 0.0142 | -2.243 | — |
| — | — | 1.41 | 0.0257 | -2.231 | — |
| Cmc21 (No. 36) | orthorhombic | 1.93 | 0.0267 | -8.553 | 4.18 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0428 | -8.537 | 4.20 |
| P1 (No. 1) | triclinic | 1.97 | 0.0460 | -8.533 | 4.20 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0569 | -8.522 | 4.18 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0730 | -8.506 | 4.57 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.1580 | -1.972 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1595 | -1.970 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1596 | -1.970 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.39 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiFe2O5.
Applications
Where pseudobrookite is used.
Frequently Asked Questions
Common questions about pseudobrookite, answered from cross-validated data.
What is TiFe2O5?
TiFe2O5 is a semiconducting, metastable iron-titanium oxide utilized primarily in the study and development of oxygen-evolution catalysts.
What is TiFe2O5 used for?
What is the band gap of TiFe2O5?
Is TiFe2O5 a metal, semiconductor, or insulator?
Is TiFe2O5 thermodynamically stable?
What is the crystal structure of TiFe2O5?
What is the density of TiFe2O5?
How many polymorphs of TiFe2O5 are known?
How is TiFe2O5 synthesized?
What elements does TiFe2O5 contain?
Where does the data for TiFe2O5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
While many members of the oxide catalyst class, such as NiO or the layered LiCoO2, are widely utilized for their high stability and well-defined electrochemical performance, TiFe2O5 stands out due to its metastable nature. Unlike the perovskite-structured LaMnO3 or BiFeO3, which are often studied for their complex magnetic and catalytic interplay, TiFe2O5 provides a different structural framework that challenges conventional stability-activity trade-offs in catalytic design.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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