TiO
titanium monoxide · titanium(II) oxide
Titanium monoxide is a stable, semimetallic compound of titanium and oxygen often utilized in material science research for its unique electronic properties.
About titanium monoxide
Titanium monoxide is a robust, thermodynamically stable inorganic compound composed of titanium and oxygen. It is characterized by a near-zero-gap electronic structure, placing it in a unique semimetallic category that distinguishes it from more common insulating titanium oxides.
Due to its structural versatility and stability, this compound is frequently encountered in research settings. Its electronic nature makes it an interesting candidate for specialized thin-film coatings and conductive material studies where precise control over metallic character is required.
Key Properties
Cross-validated computational properties for titanium monoxide, 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 TiO. 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 TiO, 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. |
|---|---|---|---|---|---|
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -9.330 | 5.14 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.735 | — |
| — | — | 0.00 | 0.0000 | -2.743 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0234 | -2.712 | — |
| — | — | 0.00 | 0.0334 | -2.709 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0526 | -9.277 | 4.93 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0571 | -2.678 | — |
| — | — | 0.00 | 0.0757 | -2.667 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0809 | -9.249 | 5.49 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0818 | -2.653 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1126 | -9.217 | 4.66 |
| — | — | 0.00 | 0.1251 | -2.618 | — |
Applications
Where titanium monoxide is used.
Patent Landscape
3 patents reference TiO or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7371670 | Method for forming a (TaO)1-x(TiO)xN dielectric layer in a semiconductor device | — | — |
| 3949323 | Crystals of (K, Rb, NH.sub.4)TiO(P, As)O.sub.4 and their use in electrooptic devices | — | — |
| 9382127 | Catalytic CO2 desorption on the interface between NaHCO3 and multifunctional nanoporous TiO(OH)2 | — | — |
Frequently Asked Questions
Common questions about titanium monoxide, answered from cross-validated data.
What is TiO?
Titanium monoxide is a stable, semimetallic compound of titanium and oxygen often utilized in material science research for its unique electronic properties.
What is TiO used for?
What is the band gap of TiO?
Is TiO a metal, semiconductor, or insulator?
Is TiO thermodynamically stable?
What is the crystal structure of TiO?
How many polymorphs of TiO are known?
What elements does TiO contain?
Where does the data for TiO come from?
How It Compares
As a semimetallic member of the titanium-oxygen system, this compound occupies a distinct niche compared to the more prevalent, wide-gap insulating oxides of titanium. It serves as a fundamental example of how stoichiometry dictates electronic behavior in transition metal oxides.
Data sources & attribution
- 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)
- 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)
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