TaF5
Tantalum pentafluoride · Tantalum(V) fluoride
Tantalum pentafluoride is a stable, insulating metal fluoride widely employed as a powerful Lewis acid catalyst in synthetic chemistry.
About Tantalum pentafluoride
Tantalum pentafluoride is a highly reactive inorganic compound characterized by its insulating electronic nature and robust thermodynamic stability. As a member of the metal fluoride family, it is frequently utilized for its strong Lewis acidity, which facilitates complex chemical transformations in industrial and laboratory settings.
This compound is notable for its structural versatility, appearing in numerous distinct configurations across various databases. Its ability to act as a potent fluorinating agent and catalyst makes it an essential material for advanced chemical processing and materials science research.
Key Properties
Cross-validated computational properties for Tantalum 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 TaF5. 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 TaF5, 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. |
|---|---|---|---|---|---|
| — | — | 5.62 | 0.0000 | -3.469 | — |
| C2/m (No. 12) | monoclinic | 5.54 | 0.0000 | -7.143 | 5.56 |
| C2/m (No. 12) | monoclinic | 5.52 | 0.0000 | -3.311 | — |
| — | — | 5.60 | 0.0256 | -3.444 | — |
| P21/c (No. 14) | monoclinic | 5.13 | 0.0754 | -7.067 | 4.42 |
| P-1 (No. 2) | triclinic | 5.03 | 0.0769 | -7.066 | 4.41 |
| — | — | 6.13 | 0.0786 | -3.391 | — |
| — | — | 6.35 | 0.1262 | -3.343 | — |
| Cmcm (No. 63) | orthorhombic | 4.29 | 0.2418 | -3.069 | — |
| Cmcm (No. 63) | orthorhombic | 4.29 | 0.2418 | -3.069 | — |
| Cmcm (No. 63) | orthorhombic | 4.26 | 0.2611 | -6.882 | 5.38 |
| Immm (No. 71) | orthorhombic | 3.55 | 0.3187 | -2.992 | — |
Applications
Where Tantalum pentafluoride is used.
Patent Landscape
2 patents reference TaF5 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4124692 | Preparation of anhydrous TaF.sub.5 | — | — |
| 4426430 | Inorganic NbF.sub.5 (TaF.sub.5)-P.sub.2 O.sub.5 electrolytes | — | — |
Frequently Asked Questions
Common questions about Tantalum pentafluoride, answered from cross-validated data.
What is TaF5?
Tantalum pentafluoride is a stable, insulating metal fluoride widely employed as a powerful Lewis acid catalyst in synthetic chemistry.
What is TaF5 used for?
What is the band gap of TaF5?
Is TaF5 a metal, semiconductor, or insulator?
Is TaF5 thermodynamically stable?
What is the crystal structure of TaF5?
What is the density of TaF5?
How many polymorphs of TaF5 are known?
What elements does TaF5 contain?
Where does the data for TaF5 come from?
How It Compares
As a primary tantalum-based fluoride, this compound serves as a cornerstone for high-reactivity chemical applications, representing a stable and well-characterized entry point into the chemistry of group five transition 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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