BF3
Boron trifluoride · Boron fluoride
Boron trifluoride is a colorless, pungent gas that acts as a potent Lewis acid. It is widely utilized in industrial chemistry as a versatile catalyst for various organic synthesis reactions and polymerization processes.
BF
Overview
Key Properties
Cross-validated computational properties for Boron trifluoride, aggregated across 4 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.
8.14 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
4 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 8.13 | 0.0000 | -7.109 | 2.18 |
| P21/c (No. 14) | monoclinic | 8.14 | 0.0014 | -7.107 | 2.16 |
| P1 (No. 1) | Triclinic | — | — | — | 3.83 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.73 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.22 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.58 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.26 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.35 |
| Cm (No. 8) | — | — | — | — | — |
| — | — | — | — | — | 2.54 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.82 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.84 |
Uses
Applications
Where Boron trifluoride is used.
Chemical synthesis catalystPolymerization initiatorFlux for soldering and brazingDopant in semiconductor manufacturing
Reference
Frequently Asked Questions
Common questions about Boron trifluoride, answered from cross-validated data.
What is BF3?
Boron trifluoride is a colorless, pungent gas that acts as a potent Lewis acid. It is widely utilized in industrial chemistry as a versatile catalyst for various organic synthesis reactions and polymerization processes.
More questions
What is BF3 used for?
Boron trifluoride (BF3) is used in chemical synthesis catalyst, polymerization initiator, flux for soldering and brazing, and dopant in semiconductor manufacturing.
What is the band gap of BF3?
Boron trifluoride (BF3) has a DFT-computed band gap of 8.14 eV across 13 reported structures.
Is BF3 a metal, semiconductor, or insulator?
With a wide band gap up to 8.14 eV it is an insulator / wide-band-gap material.
Is BF3 thermodynamically stable?
Yes — Boron trifluoride (BF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BF3?
The lowest-energy reported polymorph of Boron trifluoride (BF3) is triclinic symmetry, space group P-1 (No. 2).
What is the density of BF3?
The computed density of the ground-state structure of Boron trifluoride (BF3) is 2.18 g/cm³.
How many polymorphs of BF3 are known?
13 structures of BF3 are reported across 4 databases, spanning 7 distinct space groups.
What elements does BF3 contain?
Boron trifluoride (BF3) contains B and F (2 elements).
Where does the data for BF3 come from?
BF3 data is cross-referenced from materials_project, mpaloe, jarvis, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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