KBrF4
potassium tetrafluorobromate · potassium bromotetrafluoride
Potassium tetrafluorobromate is a stable, insulating salt used primarily as a specialized fluorinating agent in chemical synthesis.
About potassium tetrafluorobromate
Potassium tetrafluorobromate is a distinct inorganic salt characterized by its wide-gap insulating electronic structure. As a thermodynamically stable compound residing on the convex hull, it demonstrates structural robustness that makes it a reliable reagent in chemical synthesis. Its ability to act as a potent fluorinating agent stems from the reactive nature of the bromotetrafluoride anion coupled with the stabilizing influence of the potassium cation. This compound is primarily utilized in specialized laboratory settings where controlled fluorination is required for the synthesis of complex materials or organic derivatives. Its stability profile allows for handling in controlled environments, facilitating its role as a key intermediate in halogen chemistry.
Key Properties
Cross-validated computational properties for potassium tetrafluorobromate, 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 KBrF4. 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 KBrF4, 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. |
|---|---|---|---|---|---|
| — | — | 3.28 | 0.0000 | -1.970 | — |
| I4/mcm (No. 140) | tetragonal | 3.18 | 0.0000 | -3.710 | 3.11 |
| I4/mcm (No. 140) | tetragonal | 3.14 | 0.0000 | -1.761 | — |
| C2/c (No. 15) | monoclinic | 0.57 | 0.3520 | -1.409 | — |
| I4/mcm (No. 140) | tetragonal | 0.06 | 0.3857 | -3.325 | 2.81 |
| — | — | 0.41 | 0.4398 | -1.531 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.07 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.06 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.65 |
| Cm (No. 8) | monoclinic | — | — | — | 2.47 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.05 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.15 |
Applications
Where potassium tetrafluorobromate is used.
Frequently Asked Questions
Common questions about potassium tetrafluorobromate, answered from cross-validated data.
What is KBrF4?
Potassium tetrafluorobromate is a stable, insulating salt used primarily as a specialized fluorinating agent in chemical synthesis.
What is KBrF4 used for?
What is the band gap of KBrF4?
Is KBrF4 a metal, semiconductor, or insulator?
Is KBrF4 thermodynamically stable?
What is the crystal structure of KBrF4?
What is the density of KBrF4?
How many polymorphs of KBrF4 are known?
What elements does KBrF4 contain?
Where does the data for KBrF4 come from?
How It Compares
As a standalone member of its specific chemical class within this database, potassium tetrafluorobromate serves as a primary reference point for stable, insulating bromofluoride salts. Its position on the convex hull establishes it as a benchmark for thermodynamic stability compared to less stable halogenated complexes, providing a foundational example of how alkali metal cations effectively stabilize complex polyatomic anions.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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