TiO
Titanium monoxide · Titanium(II) oxide
Titanium monoxide is a non-stoichiometric inorganic compound that exists as a metallic solid. It is primarily studied for its unique structural properties and its role in materials science research regarding transition metal oxides.
OTi
Overview
Key Properties
Cross-validated computational properties for Titanium monoxide, aggregated across 4 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.
0.02 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
682
4 databases, 54 space groups
Crystallography
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 | 0.0526 | -9.277 | 4.93 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0809 | -9.249 | 5.49 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1126 | -9.217 | 4.66 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1323 | -9.197 | 5.41 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1821 | -9.148 | 4.56 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1961 | -9.134 | 4.94 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2724 | -9.057 | 5.38 |
| P1 (No. 1) | triclinic | 0.00 | 0.3019 | -9.028 | 4.45 |
| P1 (No. 1) | triclinic | 0.02 | 0.3117 | -9.018 | 4.40 |
| P1 (No. 1) | triclinic | 0.00 | 0.3154 | -9.014 | 4.49 |
| P1 (No. 1) | triclinic | 0.01 | 0.3251 | -9.005 | 4.43 |
Uses
Applications
Where Titanium monoxide is used.
Materials science researchCeramic coatingsCatalysis studies
Reference
Frequently Asked Questions
Common questions about Titanium monoxide, answered from cross-validated data.
What is TiO?
Titanium monoxide is a non-stoichiometric inorganic compound that exists as a metallic solid. It is primarily studied for its unique structural properties and its role in materials science research regarding transition metal oxides.
More questions
What is TiO used for?
Titanium monoxide (TiO) is used in materials science research, ceramic coatings, and catalysis studies.
What is the band gap of TiO?
Titanium monoxide (TiO) has a DFT-computed band gap of 0.02 eV across 682 reported structures.
Is TiO a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is TiO thermodynamically stable?
Yes — Titanium monoxide (TiO) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TiO?
The lowest-energy reported polymorph of Titanium monoxide (TiO) is hexagonal symmetry, space group P-62m (No. 189).
What is the density of TiO?
The computed density of the ground-state structure of Titanium monoxide (TiO) is 5.14 g/cm³.
How many polymorphs of TiO are known?
682 structures of TiO are reported across 4 databases, spanning 54 distinct space groups.
What elements does TiO contain?
Titanium monoxide (TiO) contains O and Ti (2 elements).
Where does the data for TiO come from?
TiO data is cross-referenced from materials_project, cod, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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