BCl3
Boron trichloride · Trichloroborane
Boron trichloride is a stable chemical compound used extensively as a precursor in semiconductor manufacturing and industrial chemical synthesis.
About Boron trichloride
Boron trichloride is a thermodynamically stable compound that serves as a vital reagent in industrial chemistry. Its insulating electronic nature and high reactivity make it an essential building block for synthesizing various boron-containing materials. The compound is widely utilized in the electronics industry, particularly for plasma etching of metals and as a dopant source. Its ability to act as a strong Lewis acid allows it to facilitate complex chemical transformations in both organic and inorganic synthesis.
Key Properties
Cross-validated computational properties for Boron trichloride, aggregated across 5 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 BCl3. 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 BCl3, 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. |
|---|---|---|---|---|---|
| — | — | 4.75 | 0.0000 | -1.249 | — |
| P63/m (No. 176) | hexagonal | 4.72 | 0.0000 | -4.490 | 1.77 |
| P1 (No. 1) | triclinic | 4.43 | 0.0000 | -0.957 | — |
| — | — | 4.82 | 0.0001 | -1.249 | — |
| — | — | 4.73 | 0.0033 | -1.246 | — |
| P63/m (No. 176) | hexagonal | 4.53 | 0.0055 | -0.952 | — |
| — | — | 4.72 | 0.0076 | -1.241 | — |
| — | — | 4.75 | 0.0081 | -1.241 | — |
| Cm (No. 8) | monoclinic | 4.13 | 0.0194 | -0.938 | — |
| P-62m (No. 189) | hexagonal | 4.19 | 0.0320 | -0.925 | — |
| — | — | 4.83 | 0.0960 | -1.153 | — |
| — | — | 4.69 | 0.0994 | -1.150 | — |
Applications
Where Boron trichloride is used.
Patent Landscape
3 patents reference BCl3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9669378 | Reduction of SiCl4 in the presence of BCl3 | — | — |
| 4070261 | Production of B.sub.2 H.sub.6 from BCl.sub.3 + H.sub.2 at room temperature by laser induced chemistry | — | — |
| 10010853 | Reduction of SiCl4 in the presence of BCl3 | — | — |
Frequently Asked Questions
Common questions about Boron trichloride, answered from cross-validated data.
What is BCl3?
Boron trichloride is a stable chemical compound used extensively as a precursor in semiconductor manufacturing and industrial chemical synthesis.
What is BCl3 used for?
What is the band gap of BCl3?
Is BCl3 a metal, semiconductor, or insulator?
Is BCl3 thermodynamically stable?
What is the crystal structure of BCl3?
What is the density of BCl3?
How many polymorphs of BCl3 are known?
What elements does BCl3 contain?
Where does the data for BCl3 come from?
How It Compares
As a primary halide of boron, this compound stands as a fundamental reference point for boron-based chemical precursors, maintaining high thermodynamic stability that ensures reliability in demanding industrial applications.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
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