BrF3
Bromine trifluoride · Bromine(III) fluoride
Bromine trifluoride is a reactive interhalogen compound used primarily as a powerful fluorinating agent and solvent in specialized chemical industrial applications.
About Bromine trifluoride
Bromine trifluoride is a highly reactive interhalogen compound that exists as a thermodynamically stable phase. Its electronic character is classified as semiconducting, distinguishing it from simpler halides and making it a unique subject of study in inorganic chemistry.
Due to its significant chemical reactivity, this compound serves as a powerful fluorinating agent in various industrial and laboratory settings. It is widely recognized for its ability to act as a non-aqueous solvent and a reagent in the processing of nuclear materials.
Key Properties
Cross-validated computational properties for Bromine trifluoride, 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 BrF3. 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 BrF3, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.21 | 0.0000 | -3.085 | 3.63 |
| — | — | 2.12 | 0.0000 | -1.209 | — |
| Cmc21 (No. 36) | orthorhombic | 2.08 | 0.0000 | -0.935 | — |
| P1 (No. 1) | triclinic | 1.46 | 0.0814 | -0.854 | — |
| Cm (No. 8) | monoclinic | 1.97 | 0.2344 | -0.701 | — |
| — | — | 0.00 | 0.6878 | -0.521 | — |
| — | — | 0.00 | 0.9261 | -0.283 | — |
| — | — | 0.00 | 0.9357 | -0.273 | — |
| — | — | 0.00 | 1.0029 | -0.206 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.32 |
| P1 (No. 1) | triclinic | — | — | — | 4.13 |
| P1 (No. 1) | triclinic | — | — | — | 3.44 |
Applications
Where Bromine trifluoride is used.
Frequently Asked Questions
Common questions about Bromine trifluoride, answered from cross-validated data.
What is BrF3?
Bromine trifluoride is a reactive interhalogen compound used primarily as a powerful fluorinating agent and solvent in specialized chemical industrial applications.
What is BrF3 used for?
What is the band gap of BrF3?
Is BrF3 a metal, semiconductor, or insulator?
Is BrF3 thermodynamically stable?
What is the crystal structure of BrF3?
What is the density of BrF3?
How many polymorphs of BrF3 are known?
What elements does BrF3 contain?
Where does the data for BrF3 come from?
How It Compares
As a prominent interhalogen compound, bromine trifluoride occupies a specialized niche in chemical synthesis, distinguished by its high reactivity and ability to act as a strong fluorinating agent compared to more inert halogen-based materials.
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.
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