TiCl4
Titanium tetrachloride · Titanium(IV) chloride, Tickle
Titanium tetrachloride is a colorless to pale yellow liquid that serves as a vital precursor in the chemical industry. It is primarily utilized as an intermediate in the production of titanium metal and titanium dioxide pigments.
ClTi
Overview
Key Properties
Cross-validated computational properties for Titanium tetrachloride, 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.
3.46 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.
33
4 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiCl4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.46 | 0.0000 | -9.235 | 2.00 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 3.06 |
| P21/c (No. 14) | — | — | — | — | — |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 1.91 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.75 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.17 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.31 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.97 |
| No. 0 | unknown | — | — | — | 0.53 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 1.88 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.85 |
Uses
Applications
Where Titanium tetrachloride is used.
Production of titanium metalManufacturing of titanium dioxide pigmentsCatalyst in polymerization processesCreation of smoke screensSurface treatment for glass and metal
Reference
Frequently Asked Questions
Common questions about Titanium tetrachloride, answered from cross-validated data.
What is TiCl4?
Titanium tetrachloride is a colorless to pale yellow liquid that serves as a vital precursor in the chemical industry. It is primarily utilized as an intermediate in the production of titanium metal and titanium dioxide pigments.
More questions
What is TiCl4 used for?
Titanium tetrachloride (TiCl4) is used in production of titanium metal, manufacturing of titanium dioxide pigments, catalyst in polymerization processes, creation of smoke screens, and surface treatment for glass and metal.
What is the band gap of TiCl4?
Titanium tetrachloride (TiCl4) has a DFT-computed band gap of 3.46 eV across 33 reported structures.
Is TiCl4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.46 eV it is an insulator / wide-band-gap material.
Is TiCl4 thermodynamically stable?
Yes — Titanium tetrachloride (TiCl4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TiCl4?
The lowest-energy reported polymorph of Titanium tetrachloride (TiCl4) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of TiCl4?
The computed density of the ground-state structure of Titanium tetrachloride (TiCl4) is 2.00 g/cm³.
How many polymorphs of TiCl4 are known?
33 structures of TiCl4 are reported across 4 databases, spanning 12 distinct space groups.
What elements does TiCl4 contain?
Titanium tetrachloride (TiCl4) contains Cl and Ti (2 elements).
Where does the data for TiCl4 come from?
TiCl4 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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