Ti2ZnO5
Ti2ZnO5 is a metastable, wide-band-gap insulating oxide that serves as a specialized material for catalytic research.
About Ti2ZnO5
Ti2ZnO5 is a complex oxide belonging to the spinel-related family, characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique structural arrangement of titanium, zinc, and oxygen atoms that offers intriguing possibilities for catalytic surface interactions.
Its significance lies in its structural versatility, as evidenced by multiple reported configurations in crystallographic databases. This material is primarily investigated in the context of advanced catalyst design, where its specific coordination environment and electronic state are leveraged for specialized chemical transformations.
Key Properties
Cross-validated computational properties for Ti2ZnO5, 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.
Reported Structures
Lowest-energy structures reported for Ti2ZnO5, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.82 | 0.0843 | -8.218 | 3.63 |
| Pmmn (No. 59) | orthorhombic | 3.16 | 0.1735 | -8.129 | 4.04 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.04 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.23 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.12 |
| Cmcm (No. 63) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
Applications
Where Ti2ZnO5 is used.
Frequently Asked Questions
Common questions about Ti2ZnO5, answered from cross-validated data.
What is Ti2ZnO5?
Ti2ZnO5 is a metastable, wide-band-gap insulating oxide that serves as a specialized material for catalytic research.
What is Ti2ZnO5 used for?
What is the band gap of Ti2ZnO5?
Is Ti2ZnO5 a metal, semiconductor, or insulator?
Is Ti2ZnO5 thermodynamically stable?
What is the crystal structure of Ti2ZnO5?
What is the density of Ti2ZnO5?
How many polymorphs of Ti2ZnO5 are known?
What elements does Ti2ZnO5 contain?
Where does the data for Ti2ZnO5 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel oxides and related binary or ternary systems, Ti2ZnO5 occupies a distinct niche compared to highly stable, well-characterized insulators like MgAl2O4 or Al2O3. While simple oxides such as ZnO and NiO are frequently employed as baseline catalytic materials, Ti2ZnO5 provides a more complex structural framework that differentiates it from the simpler binary oxides and the perovskite-structured members like LaMnO3 or LaAlO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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