TiMn3O8
TiMn3O8 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
About TiMn3O8
TiMn3O8 is a complex ternary oxide that functions as a semiconducting material within the broader category of oxygen-evolution catalysts. Its metastable nature suggests a unique structural configuration that may offer distinct catalytic pathways for electrochemical processes compared to more conventional, highly stable oxide systems.
Because of its electronic properties, this compound is of significant interest for researchers investigating efficient water-splitting technologies. Its ability to facilitate oxygen evolution makes it a candidate for advanced energy conversion applications where precise control over surface reactivity and charge transport is essential.
Key Properties
Cross-validated computational properties for TiMn3O8, aggregated across 2 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 TiMn3O8. 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 TiMn3O8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.80 | 0.0423 | -2.127 | — |
| P63mc (No. 186) | hexagonal | 0.86 | 0.0517 | -2.118 | — |
| P63mc (No. 186) | hexagonal | 1.37 | 0.0561 | -8.435 | 4.32 |
| R-3m (No. 166) | trigonal | 1.50 | 0.0891 | -8.402 | 3.84 |
| P4332 (No. 212) | cubic | 1.72 | 0.1040 | -8.387 | 3.99 |
| R-3m (No. 166) | trigonal | 0.80 | 0.1041 | -2.065 | — |
| R-3m (No. 166) | trigonal | 1.54 | 0.1081 | -8.383 | 4.00 |
| R-3m (No. 166) | trigonal | — | — | — | 4.00 |
| R-3m (No. 166) | trigonal | — | — | — | 4.16 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.79 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.51 |
| R-3m (No. 166) | trigonal | — | — | — | 3.84 |
Applications
Where TiMn3O8 is used.
Frequently Asked Questions
Common questions about TiMn3O8, answered from cross-validated data.
What is TiMn3O8?
TiMn3O8 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
What is TiMn3O8 used for?
What is the band gap of TiMn3O8?
Is TiMn3O8 a metal, semiconductor, or insulator?
Is TiMn3O8 thermodynamically stable?
What is the crystal structure of TiMn3O8?
How many polymorphs of TiMn3O8 are known?
What elements does TiMn3O8 contain?
Where does the data for TiMn3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxide catalysts, TiMn3O8 occupies a specialized niche compared to well-established battery materials like LiCoO2 or LiMn2O4. While those materials are optimized for stable lithium-ion intercalation, TiMn3O8 is studied primarily for its catalytic surface activity, positioning it closer to the functional roles of perovskite-type oxides such as LaMnO3 or LaNiO3 in electrochemical environments.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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