TiMn2O6
TiMn2O6 is a metastable semiconducting oxide utilized in research for its potential role in oxygen-evolution catalytic processes.
About TiMn2O6
TiMn2O6 is a semiconducting oxide that functions as a candidate material for oxygen-evolution catalysis. Its electronic structure and composition make it a subject of interest for researchers looking to optimize surface reactions in electrochemical systems.
As a metastable compound, it represents a unique structural configuration within the broader family of transition metal oxides. Its existence across multiple reported structures suggests a complex phase space that continues to be explored for high-performance catalytic applications.
Key Properties
Cross-validated computational properties for TiMn2O6, 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 TiMn2O6. 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 TiMn2O6, 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. |
|---|---|---|---|---|---|
| — | — | 1.07 | 0.0514 | -2.197 | — |
| C2/m (No. 12) | monoclinic | 1.44 | 0.0982 | -8.498 | 3.93 |
| Cmce (No. 64) | orthorhombic | 1.61 | 0.1054 | -8.491 | 3.86 |
| C2/m (No. 12) | monoclinic | 0.94 | 0.1222 | -2.169 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.08 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.86 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.33 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.22 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.00 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.93 |
Applications
Where TiMn2O6 is used.
Frequently Asked Questions
Common questions about TiMn2O6, answered from cross-validated data.
What is TiMn2O6?
TiMn2O6 is a metastable semiconducting oxide utilized in research for its potential role in oxygen-evolution catalytic processes.
What is TiMn2O6 used for?
What is the band gap of TiMn2O6?
Is TiMn2O6 a metal, semiconductor, or insulator?
Is TiMn2O6 thermodynamically stable?
What is the crystal structure of TiMn2O6?
What is the density of TiMn2O6?
How many polymorphs of TiMn2O6 are known?
What elements does TiMn2O6 contain?
Where does the data for TiMn2O6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, TiMn2O6 occupies a distinct niche compared to more traditional, highly stable perovskite-structured oxides like LaMnO3 or LaNiO3. While materials such as LiMn2O4 are widely utilized in battery technologies, TiMn2O6 is primarily evaluated for its specific catalytic activity and structural flexibility in electrochemical environments.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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