VF5
Vanadium pentafluoride · Vanadium(V) fluoride
Vanadium pentafluoride is a stable, insulating fluoride compound widely utilized as a potent fluorinating agent in chemical synthesis.
About Vanadium pentafluoride
Vanadium pentafluoride is a highly reactive inorganic fluoride that exists as a thermodynamically stable phase. Its electronic character as a wide-gap insulator distinguishes it from more conductive metallic compounds, making it a specialized reagent in high-energy chemical processes.
Due to its significant chemical reactivity, this compound is primarily employed in industrial and laboratory settings for its ability to introduce fluorine into other molecules. Its structural versatility is highlighted by a high volume of reported configurations, underscoring its importance in inorganic synthesis.
Key Properties
Cross-validated computational properties for Vanadium pentafluoride, 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 VF5. 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 VF5, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.99 | 0.0000 | -5.913 | 3.02 |
| P21/c (No. 14) | monoclinic | 2.93 | 0.0000 | -2.778 | — |
| — | — | 2.61 | 0.0000 | -2.895 | — |
| P21/c (No. 14) | monoclinic | 3.00 | 0.0055 | -5.908 | 2.57 |
| P21/c (No. 14) | monoclinic | 3.43 | 0.0061 | -5.907 | 3.09 |
| P21/c (No. 14) | monoclinic | 3.00 | 0.0069 | -5.906 | 2.78 |
| P21 (No. 4) | monoclinic | 3.09 | 0.0071 | -5.906 | 2.66 |
| P212121 (No. 19) | orthorhombic | 3.07 | 0.0072 | -5.906 | 2.83 |
| Pnma (No. 62) | orthorhombic | 2.81 | 0.0075 | -5.906 | 2.87 |
| — | — | 3.36 | 0.0087 | -2.886 | — |
| Cmce (No. 64) | orthorhombic | 2.87 | 0.0117 | -2.767 | — |
| P21/c (No. 14) | monoclinic | 3.00 | 0.0129 | -5.901 | 2.66 |
Applications
Where Vanadium pentafluoride is used.
Frequently Asked Questions
Common questions about Vanadium pentafluoride, answered from cross-validated data.
What is VF5?
Vanadium pentafluoride is a stable, insulating fluoride compound widely utilized as a potent fluorinating agent in chemical synthesis.
What is VF5 used for?
What is the band gap of VF5?
Is VF5 a metal, semiconductor, or insulator?
Is VF5 thermodynamically stable?
What is the crystal structure of VF5?
What is the density of VF5?
How many polymorphs of VF5 are known?
What elements does VF5 contain?
Where does the data for VF5 come from?
How It Compares
As a standalone member of the vanadium fluoride family, vanadium pentafluoride serves as a critical high-valent fluoride source, representing the most oxidized state of vanadium in this binary system and acting as a benchmark for stability in halogenated vanadium compounds.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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