Ti3N2O3
Ti3N2O3 is a semiconducting titanium oxynitride compound that is considered a promising candidate for experimental synthesis.
About Ti3N2O3
Ti3N2O3 is a complex titanium oxynitride that exhibits semiconducting electronic properties. Its structural configuration places it near the thermodynamic stability hull, suggesting that it is a viable candidate for synthesis and experimental investigation.
As a material with significant structural diversity, this compound represents a unique intersection of nitride and oxide chemistry. Its potential utility stems from the tunable nature of its electronic state, making it a focus for researchers exploring functional inorganic materials.
Key Properties
Cross-validated computational properties for Ti3N2O3, 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 Ti3N2O3, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.55 | 0.0094 | -9.576 | 3.98 |
| Cmcm (No. 63) | orthorhombic | 1.45 | 0.0118 | -9.573 | 3.97 |
| Cm (No. 8) | monoclinic | 1.64 | 0.0331 | -9.552 | 3.88 |
| Cmc21 (No. 36) | orthorhombic | 1.71 | 0.0562 | -9.529 | 3.87 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.09 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.98 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.07 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.89 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
Applications
Where Ti3N2O3 is used.
Frequently Asked Questions
Common questions about Ti3N2O3, answered from cross-validated data.
What is Ti3N2O3?
Ti3N2O3 is a semiconducting titanium oxynitride compound that is considered a promising candidate for experimental synthesis.
What is Ti3N2O3 used for?
What is the band gap of Ti3N2O3?
Is Ti3N2O3 a metal, semiconductor, or insulator?
Is Ti3N2O3 thermodynamically stable?
What is the crystal structure of Ti3N2O3?
What is the density of Ti3N2O3?
How many polymorphs of Ti3N2O3 are known?
What elements does Ti3N2O3 contain?
Where does the data for Ti3N2O3 come from?
How It Compares
As a standalone representative of this specific titanium oxynitride stoichiometry, Ti3N2O3 serves as a foundational example for understanding how nitrogen and oxygen coordination influences the electronic behavior of transition metal compounds.
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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