TiCl4
Titanium tetrachloride · Tetrachlorotitanium, Titanium(IV) chloride
Titanium tetrachloride is a stable, insulating metal halide used extensively as a chemical precursor and industrial catalyst.
About Titanium tetrachloride
Titanium tetrachloride is a highly significant inorganic compound characterized by its insulating electronic nature and robust thermodynamic stability. As a member of the metal halide family, it serves as a critical precursor in chemical synthesis and materials processing.
Its importance lies in its reactivity and role as a fundamental building block for advanced materials. It is widely utilized in the manufacturing of titanium-based pigments and as a primary catalyst in the polymerization of olefins, playing a central role in modern chemical manufacturing.
Key Properties
Cross-validated computational properties for Titanium tetrachloride, 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 TiCl4. 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 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 | -5.139 | 2.00 |
| — | — | 3.20 | 0.0000 | -1.859 | — |
| P21/c (No. 14) | monoclinic | 3.16 | 0.0000 | -1.600 | — |
| — | — | 3.23 | 0.0157 | -1.843 | — |
| — | — | 2.38 | 0.0435 | -1.815 | — |
| — | — | 2.39 | 0.0457 | -1.813 | — |
| — | — | 1.98 | 0.1262 | -1.733 | — |
| — | — | 0.88 | 0.1390 | -1.720 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.98 |
| P2/m (No. 10) | monoclinic | — | — | — | 2.42 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.13 |
| Cm (No. 8) | monoclinic | — | — | — | 2.47 |
Applications
Where Titanium tetrachloride is used.
Patent Landscape
9 patents reference TiCl4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4125586 | Removal of AlCl.sub.3 from crude TiCl.sub.4 by addition of H.sub.2 O and NaCl | — | — |
| 8906340 | Purification of TiCl4 through the production of new co-products | — | — |
| 5926737 | Use of TiCl.sub.4 etchback process during integrated CVD-Ti/TiN wafer processing | — | — |
| 5348587 | Apparatus for elimination of low temperature ammonia salts in TiCl.sub.4 NH.sub.3 CVD reaction | — | — |
| 8889094 | Purification of TiCl4 through the production of new co-products | — | — |
| 4021533 | Manufacture of titanium dioxide by the sulphate process using nuclei formed by steam hydrolysis of TiCl.sub.4 | — | — |
| 7914600 | Continuous production of titanium by the metallothermic reduction of TiCl4 | — | — |
| 5271963 | Elimination of low temperature ammonia salt in TiCl.sub.4 NH.sub.3 CVD reaction | — | — |
| 4731230 | Process for the preparation of TiCl.sub.4 | — | — |
Frequently Asked Questions
Common questions about Titanium tetrachloride, answered from cross-validated data.
What is TiCl4?
Titanium tetrachloride is a stable, insulating metal halide used extensively as a chemical precursor and industrial catalyst.
What is TiCl4 used for?
What is the band gap of TiCl4?
Is TiCl4 a metal, semiconductor, or insulator?
Is TiCl4 thermodynamically stable?
What is the crystal structure of TiCl4?
What is the density of TiCl4?
How many polymorphs of TiCl4 are known?
What elements does TiCl4 contain?
Where does the data for TiCl4 come from?
How It Compares
As a thermodynamically stable and well-documented compound, titanium tetrachloride serves as a primary reference point for titanium halides, representing a standard for reactivity and industrial utility in its class.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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