TiZn2O4
TiZn2O4 is a metastable semiconducting spinel oxide used in catalytic research and materials science studies.
About TiZn2O4
TiZn2O4 is a complex spinel oxide that functions as a semiconducting material. Its metastable nature makes it a subject of significant interest for researchers exploring phase transitions and structural evolution in oxide systems.
This compound is primarily studied for its potential in catalytic applications where its specific electronic configuration can facilitate surface reactions. Its structural versatility allows it to serve as a model system for understanding the behavior of ternary oxides in high-performance material design.
Key Properties
Cross-validated computational properties for TiZn2O4, 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 TiZn2O4. 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 TiZn2O4, 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. |
|---|---|---|---|---|---|
| — | — | 2.31 | 0.0263 | -2.313 | — |
| P4122 (No. 91) | tetragonal | 2.31 | 0.0300 | -6.812 | 5.13 |
| P4322 (No. 95) | tetragonal | 2.31 | 0.0301 | -6.812 | 5.14 |
| C2 (No. 5) | monoclinic | 2.04 | 0.0339 | -6.808 | 5.12 |
| Imma (No. 74) | orthorhombic | 1.43 | 0.0471 | -6.795 | 5.13 |
| — | — | 3.25 | 0.0660 | -2.273 | — |
| P4322 (No. 95) | tetragonal | 1.85 | 0.2895 | -6.553 | 3.40 |
| P4322 (No. 95) | tetragonal | 1.95 | 0.3249 | -1.983 | — |
| P4122 (No. 91) | tetragonal | — | — | — | 5.13 |
| P4322 (No. 95) | tetragonal | — | — | — | 5.33 |
| P4122 (No. 91) | tetragonal | — | — | — | 5.46 |
| Imma (No. 74) | orthorhombic | — | — | — | 5.29 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiZn2O4.
Applications
Where TiZn2O4 is used.
Frequently Asked Questions
Common questions about TiZn2O4, answered from cross-validated data.
What is TiZn2O4?
TiZn2O4 is a metastable semiconducting spinel oxide used in catalytic research and materials science studies.
What is TiZn2O4 used for?
What is the band gap of TiZn2O4?
Is TiZn2O4 a metal, semiconductor, or insulator?
Is TiZn2O4 thermodynamically stable?
What is the crystal structure of TiZn2O4?
What is the density of TiZn2O4?
How many polymorphs of TiZn2O4 are known?
How is TiZn2O4 synthesized?
What elements does TiZn2O4 contain?
Where does the data for TiZn2O4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broad family of spinel and simple oxides, TiZn2O4 occupies a distinct niche compared to highly stable insulators like MgAl2O4 or simple binary oxides such as ZnO. While many members of this class are valued for their thermodynamic robustness, TiZn2O4 is notable for its metastability, which distinguishes it from the more conventional, easily synthesized perovskites like LaAlO3 or the widely used binary catalysts like NiO.
Related Compounds
Other Spinel Oxide 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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