TiO2
Titanium dioxide · Titania, Titanium(IV) oxide
Titanium dioxide is a versatile and stable inorganic compound used extensively as a white pigment, a photocatalyst, and a critical component in optical and electronic devices.
About Titanium dioxide
Titanium dioxide is a robust, thermodynamically stable inorganic compound that serves as a cornerstone material in modern industrial chemistry. Its wide-gap insulating nature and structural versatility allow it to function effectively in both high-performance optical applications and chemical processing environments.
With an extensive catalog of reported structures, this compound is one of the most thoroughly characterized materials in solid-state science. Its reliability and chemical inertness make it an essential component for technologies ranging from protective surface treatments to sophisticated environmental remediation systems.
Key Properties
Cross-validated computational properties for Titanium dioxide, 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.
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 TiO2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 2.06 | 0.0000 | -9.439 | 3.86 |
| Pbca (No. 61) | orthorhombic | 2.29 | 0.0030 | -9.435 | 4.11 |
| Pbcn (No. 60) | orthorhombic | 2.53 | 0.0045 | -9.434 | 4.31 |
| C2/m (No. 12) | monoclinic | 2.68 | 0.0064 | -9.432 | 3.62 |
| Pbcn (No. 60) | orthorhombic | 2.15 | 0.0122 | -9.426 | 4.26 |
| C2/c (No. 15) | monoclinic | 1.95 | 0.0145 | -9.424 | 3.77 |
| Pnma (No. 62) | orthorhombic | 2.89 | 0.0165 | -9.422 | 2.59 |
| Pnma (No. 62) | orthorhombic | 2.29 | 0.0363 | -9.402 | 4.07 |
| P21/c (No. 14) | monoclinic | 2.23 | 0.0395 | -9.399 | 4.56 |
| P42/mnm (No. 136) | tetragonal | 1.78 | 0.0436 | -9.395 | 4.24 |
| Imma (No. 74) | orthorhombic | 1.82 | 0.0436 | -9.395 | 4.13 |
| C2/m (No. 12) | monoclinic | 2.23 | 0.0459 | -9.393 | 4.02 |
Applications
Where Titanium dioxide is used.
Frequently Asked Questions
Common questions about Titanium dioxide, answered from cross-validated data.
What is TiO2?
Titanium dioxide is a versatile and stable inorganic compound used extensively as a white pigment, a photocatalyst, and a critical component in optical and electronic devices.
What is TiO2 used for?
What is the band gap of TiO2?
Is TiO2 a metal, semiconductor, or insulator?
Is TiO2 thermodynamically stable?
What is the crystal structure of TiO2?
What is the density of TiO2?
How many polymorphs of TiO2 are known?
What elements does TiO2 contain?
Where does the data for TiO2 come from?
How It Compares
As a highly stable and structurally diverse material, titanium dioxide stands as a primary benchmark for performance in its class, serving as the standard against which many other oxide-based semiconductors and insulators are evaluated.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
Analyze TiO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →