TiBr4
Titanium tetrabromide · Titanium(IV) bromide
Titanium tetrabromide is a stable, semiconducting inorganic compound primarily used as a chemical precursor and catalyst in industrial synthesis.
About Titanium tetrabromide
Titanium tetrabromide is a semiconducting inorganic halide that sits firmly on the thermodynamic convex hull, indicating high stability under standard conditions. Its chemical profile makes it a versatile reagent in synthetic chemistry and materials processing.
Due to its ability to act as a Lewis acid, this compound is frequently utilized in the production of specialized coatings and as a catalyst in various industrial chemical transformations. Its structural reliability is supported by extensive reporting across multiple crystallographic databases.
Key Properties
Cross-validated computational properties for Titanium tetrabromide, 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 TiBr4. 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 TiBr4, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 2.79 | 0.0000 | -4.547 | 3.26 |
| — | — | 2.61 | 0.0000 | -1.460 | — |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0000 | -1.217 | — |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0000 | -1.217 | — |
| P21/c (No. 14) | monoclinic | 2.78 | 0.0003 | -4.547 | 3.25 |
| — | — | 2.70 | 0.0013 | -1.459 | — |
| — | — | 1.64 | 0.0432 | -1.417 | — |
| — | — | 1.69 | 0.0515 | -1.408 | — |
| — | — | 0.31 | 0.2545 | -1.206 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 3.52 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.88 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.66 |
Applications
Where Titanium tetrabromide is used.
Patent Landscape
1 patent reference TiBr4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 5656338 | Liquid solution of TiBr.sub.4 in Br.sub.2 used as a precursor for the chemical vapor deposition of titanium or | — | — |
Frequently Asked Questions
Common questions about Titanium tetrabromide, answered from cross-validated data.
What is TiBr4?
Titanium tetrabromide is a stable, semiconducting inorganic compound primarily used as a chemical precursor and catalyst in industrial synthesis.
What is TiBr4 used for?
What is the band gap of TiBr4?
Is TiBr4 a metal, semiconductor, or insulator?
Is TiBr4 thermodynamically stable?
What is the crystal structure of TiBr4?
What is the density of TiBr4?
How many polymorphs of TiBr4 are known?
What elements does TiBr4 contain?
Where does the data for TiBr4 come from?
How It Compares
As a primary titanium halide, this compound serves as a critical reference point for understanding the reactivity and structural properties of group four metal bromides in industrial applications.
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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