BiF5
Bismuth pentafluoride · Bismuth(V) fluoride
Bismuth pentafluoride is a stable, semiconducting inorganic compound primarily used as a powerful fluorinating agent in chemical synthesis.
About Bismuth pentafluoride
Bismuth pentafluoride is a high-valent binary fluoride characterized by its semiconducting electronic nature. As a thermodynamically stable compound, it occupies a significant position on the convex hull, reflecting its robust structural integrity. Its chemical behavior is defined by the high oxidation state of the bismuth center, which makes it a highly reactive and effective reagent in synthetic chemistry.
Due to its strong fluorinating capabilities, this compound is primarily utilized in specialized chemical synthesis and materials processing. Its stability allows for controlled handling in specific laboratory environments, where it serves as a critical source of reactive fluorine for the modification of organic and inorganic substrates.
Key Properties
Cross-validated computational properties for Bismuth pentafluoride, 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 BiF5. 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 BiF5, 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. |
|---|---|---|---|---|---|
| — | — | 1.99 | 0.0000 | -2.048 | — |
| I4/m (No. 87) | tetragonal | 1.84 | 0.0000 | -4.371 | 5.77 |
| I4/m (No. 87) | tetragonal | 1.59 | 0.0000 | -1.805 | — |
| P-1 (No. 2) | triclinic | 1.76 | 0.0059 | -4.365 | 4.47 |
| P21/c (No. 14) | monoclinic | 2.44 | 0.0148 | -4.356 | 5.19 |
| P21/c (No. 14) | monoclinic | 2.44 | 0.0148 | -4.356 | 5.19 |
| Cmcm (No. 63) | orthorhombic | 0.30 | 0.1179 | -1.688 | — |
| Cmcm (No. 63) | orthorhombic | 0.30 | 0.1179 | -1.688 | — |
| — | — | 1.10 | 0.1240 | -1.924 | — |
| Cmcm (No. 63) | orthorhombic | 0.42 | 0.1267 | -4.244 | 5.10 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1560 | -1.650 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1560 | -1.650 | — |
Applications
Where Bismuth pentafluoride is used.
Frequently Asked Questions
Common questions about Bismuth pentafluoride, answered from cross-validated data.
What is BiF5?
Bismuth pentafluoride is a stable, semiconducting inorganic compound primarily used as a powerful fluorinating agent in chemical synthesis.
What is BiF5 used for?
What is the band gap of BiF5?
Is BiF5 a metal, semiconductor, or insulator?
Is BiF5 thermodynamically stable?
What is the crystal structure of BiF5?
What is the density of BiF5?
How many polymorphs of BiF5 are known?
What elements does BiF5 contain?
Where does the data for BiF5 come from?
How It Compares
As a binary fluoride of a heavy p-block element, this compound represents a distinct class of high-oxidation-state halides. While many fluorides of this type are highly volatile or unstable, this material stands out for its thermodynamic stability, providing a reliable platform for studying the chemistry of bismuth in its highest oxidation state.
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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