TiZnO3
TiZnO3 is a metastable, wide-band-gap insulating oxide that serves as a specialized material for catalytic research.
About TiZnO3
TiZnO3 is a complex oxide belonging to the class of spinel-structured materials. As a wide-band-gap insulator, it exhibits distinct electronic properties that make it a subject of interest for specialized catalytic processes where insulating behavior is required for surface reactivity.
Despite its metastable nature, TiZnO3 is a notable member of the spinel oxide family. Its structural flexibility and the presence of titanium and zinc allow it to serve as a platform for investigating catalytic mechanisms in oxygen-rich environments, contributing to the broader understanding of mixed-metal oxide performance.
Key Properties
Cross-validated computational properties for TiZnO3, 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 TiZnO3. 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 TiZnO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 3.05 | 0.0109 | -2.584 | — |
| — | — | 2.96 | 0.0263 | -2.589 | — |
| R-3 (No. 148) | trigonal | 3.12 | 0.0286 | -7.592 | 5.01 |
| R3c (No. 161) | trigonal | 2.83 | 0.0554 | -7.566 | 5.03 |
| — | — | 2.38 | 0.0846 | -2.531 | — |
| P-1 (No. 2) | triclinic | 3.12 | 0.0958 | -7.525 | 3.61 |
| — | — | 2.06 | 0.0984 | -2.517 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1042 | -7.517 | 5.20 |
| P-1 (No. 2) | triclinic | 3.12 | 0.1499 | -2.445 | — |
| — | — | 1.57 | 0.2746 | -2.341 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5323 | -2.062 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5371 | -7.084 | 4.72 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiZnO3.
Applications
Where TiZnO3 is used.
Frequently Asked Questions
Common questions about TiZnO3, answered from cross-validated data.
What is TiZnO3?
TiZnO3 is a metastable, wide-band-gap insulating oxide that serves as a specialized material for catalytic research.
What is TiZnO3 used for?
What is the band gap of TiZnO3?
Is TiZnO3 a metal, semiconductor, or insulator?
Is TiZnO3 thermodynamically stable?
What is the crystal structure of TiZnO3?
How many polymorphs of TiZnO3 are known?
How is TiZnO3 synthesized?
What elements does TiZnO3 contain?
Where does the data for TiZnO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and perovskite-related oxides, TiZnO3 occupies a unique niche compared to more common, highly stable oxides like MgAl2O4 or simple binary oxides such as ZnO. While compounds like LaMnO3 are frequently utilized for their conductive and magnetic properties, TiZnO3 is distinguished by its insulating character and metastable state, positioning it as a specialized candidate for targeted catalytic applications rather than general-purpose structural use.
Related Compounds
Other Spinel Oxide 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze TiZnO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →