NbF5
Niobium pentafluoride · Niobium(V) fluoride
Niobium pentafluoride is a stable, insulating inorganic fluoride widely utilized as a potent Lewis acid and fluorinating agent in industrial and research applications.
About Niobium pentafluoride
Niobium pentafluoride is a high-valent metal fluoride characterized by its insulating electronic nature and robust thermodynamic stability. As a member of the transition metal halide family, it is recognized for its significant reactivity and utility in specialized chemical processes. Its structural diversity is well-documented, with numerous reported configurations reflecting its versatile coordination chemistry. This compound serves as a critical reagent in inorganic synthesis, particularly where strong Lewis acidity is required to facilitate complex transformations. Its ability to act as a precursor for other niobium-based materials makes it a staple in advanced chemical manufacturing and research laboratories.
Key Properties
Cross-validated computational properties for Niobium 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 NbF5. 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 NbF5, 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. |
|---|---|---|---|---|---|
| — | — | 4.65 | 0.0000 | -3.255 | — |
| C2/m (No. 12) | monoclinic | 4.57 | 0.0000 | -6.634 | 3.74 |
| C2/m (No. 12) | monoclinic | 4.55 | 0.0000 | -3.064 | — |
| — | — | 4.78 | 0.0371 | -3.218 | — |
| — | — | 5.31 | 0.0490 | -3.206 | — |
| C2/m (No. 12) | monoclinic | 4.40 | 0.0506 | -6.583 | 3.60 |
| — | — | 5.17 | 0.0680 | -3.187 | — |
| — | — | 5.34 | 0.1163 | -3.139 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.45 |
| P1 (No. 1) | triclinic | — | — | — | 2.92 |
| P1 (No. 1) | triclinic | — | — | — | 3.19 |
| P1 (No. 1) | triclinic | — | — | — | 5.34 |
Applications
Where Niobium pentafluoride is used.
Patent Landscape
1 patent reference NbF5 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4426430 | Inorganic NbF.sub.5 (TaF.sub.5)-P.sub.2 O.sub.5 electrolytes | — | — |
Frequently Asked Questions
Common questions about Niobium pentafluoride, answered from cross-validated data.
What is NbF5?
Niobium pentafluoride is a stable, insulating inorganic fluoride widely utilized as a potent Lewis acid and fluorinating agent in industrial and research applications.
What is NbF5 used for?
What is the band gap of NbF5?
Is NbF5 a metal, semiconductor, or insulator?
Is NbF5 thermodynamically stable?
What is the crystal structure of NbF5?
What is the density of NbF5?
How many polymorphs of NbF5 are known?
What elements does NbF5 contain?
Where does the data for NbF5 come from?
How It Compares
As a prominent transition metal fluoride, niobium pentafluoride stands out for its unique combination of high chemical reactivity and thermodynamic stability, positioning it as a versatile tool for synthetic chemists compared to less reactive or less stable metal halides.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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