BF3
Boron trifluoride · Boron fluoride
Boron trifluoride is a stable, insulating inorganic compound widely utilized as a powerful Lewis acid catalyst in chemical synthesis.
About Boron trifluoride
Boron trifluoride is a highly stable inorganic compound that exists as a wide-band-gap insulator. Its unique electronic structure makes it a potent Lewis acid, which is central to its utility in various chemical transformations and industrial processes.
Because it sits firmly on the convex hull, this compound is exceptionally stable under standard conditions. Its ability to accept electron pairs allows it to facilitate complex reactions, making it a critical reagent in synthetic chemistry and materials manufacturing.
Key Properties
Cross-validated computational properties for Boron trifluoride, aggregated across 6 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 BF3. 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 BF3, 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. |
|---|---|---|---|---|---|
| — | — | 9.13 | 0.0000 | -2.993 | — |
| P-1 (No. 2) | triclinic | 8.13 | 0.0000 | -6.217 | 2.18 |
| Cm (No. 8) | monoclinic | 8.13 | 0.0000 | -2.744 | — |
| P21/c (No. 14) | monoclinic | 8.15 | 0.0014 | -6.216 | 2.16 |
| — | — | 8.91 | 0.0055 | -2.988 | — |
| — | — | 8.89 | 0.0081 | -2.985 | — |
| — | — | 8.88 | 0.0116 | -2.982 | — |
| — | — | 8.52 | 0.0166 | -2.977 | — |
| — | — | 9.72 | 0.0623 | -2.931 | — |
| — | — | 8.00 | 0.0694 | -2.924 | — |
| — | — | 9.75 | 0.0755 | -2.918 | — |
| — | — | 8.14 | 0.7768 | -2.217 | — |
Applications
Where Boron trifluoride is used.
Patent Landscape
1 patent reference BF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 8765294 | Asymmetric type BF3 complex | — | — |
Frequently Asked Questions
Common questions about Boron trifluoride, answered from cross-validated data.
What is BF3?
Boron trifluoride is a stable, insulating inorganic compound widely utilized as a powerful Lewis acid catalyst in chemical synthesis.
What is BF3 used for?
What is the band gap of BF3?
Is BF3 a metal, semiconductor, or insulator?
Is BF3 thermodynamically stable?
What is the crystal structure of BF3?
What is the density of BF3?
How many polymorphs of BF3 are known?
What elements does BF3 contain?
Where does the data for BF3 come from?
How It Compares
As a standalone, highly stable inorganic molecule, boron trifluoride serves as a fundamental benchmark for Lewis acidity in chemical synthesis. Unlike many complex solid-state materials, its simple molecular structure provides a clear, predictable reactivity profile that is essential for its role as a versatile catalyst in organic and industrial chemistry.
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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
- 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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