TiCl3
Titanium trichloride · Titanium(III) chloride
Titanium trichloride is a stable semiconducting compound frequently utilized as a catalyst in the industrial production of polymers.
About Titanium trichloride
Titanium trichloride is a thermodynamically stable inorganic compound that exhibits characteristic semiconducting electronic properties. Its structural versatility is highlighted by the extensive number of reported crystalline arrangements documented across materials databases.
This compound is primarily valued for its utility in chemical synthesis and industrial manufacturing. Its ability to facilitate specific chemical reactions makes it a cornerstone material in the production of high-performance polymers and other specialized chemical products.
Key Properties
Cross-validated computational properties for Titanium trichloride, 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 TiCl3. 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 TiCl3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.35 | 0.0000 | -5.448 | 2.62 |
| — | — | 0.00 | 0.0000 | -1.870 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0000 | -1.667 | — |
| P3112 (No. 151) | trigonal | 0.00 | 0.0001 | -5.448 | 2.62 |
| C2/c (No. 15) | monoclinic | 0.02 | 0.0003 | -5.447 | 2.62 |
| C2/m (No. 12) | monoclinic | 0.10 | 0.0024 | -5.445 | 2.64 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0043 | -1.663 | — |
| P-31c (No. 163) | trigonal | 0.00 | 0.0044 | -1.663 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0050 | -1.662 | — |
| P-31m (No. 162) | trigonal | 0.00 | 0.0054 | -1.662 | — |
| P3112 (No. 151) | trigonal | 0.00 | 0.0056 | -1.662 | — |
| C2/c (No. 15) | monoclinic | 0.18 | 0.0153 | -1.652 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiCl3.
Applications
Where Titanium trichloride is used.
Frequently Asked Questions
Common questions about Titanium trichloride, answered from cross-validated data.
What is TiCl3?
Titanium trichloride is a stable semiconducting compound frequently utilized as a catalyst in the industrial production of polymers.
What is TiCl3 used for?
What is the band gap of TiCl3?
Is TiCl3 a metal, semiconductor, or insulator?
Is TiCl3 thermodynamically stable?
What is the crystal structure of TiCl3?
How many polymorphs of TiCl3 are known?
How is TiCl3 synthesized?
What elements does TiCl3 contain?
Where does the data for TiCl3 come from?
How It Compares
As a primary titanium-based halide, titanium trichloride serves as a fundamental benchmark for transition metal chemistry. It defines the standard for catalytic activity in its class, providing a robust and well-understood framework for researchers exploring the reactivity and structural behavior of trivalent titanium compounds.
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)
Analyze TiCl3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →