NbF5
Niobium pentafluoride · Niobium(V) fluoride
Niobium pentafluoride is a white crystalline solid that acts as a strong Lewis acid. It is primarily utilized as a chemical reagent in synthetic chemistry and as a catalyst in various industrial processes.
FNb
Overview
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.
4.40–4.57 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
3 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 4.57 | 0.0000 | -9.886 | 3.74 |
| C2/m (No. 12) | monoclinic | 4.40 | 0.0506 | -9.836 | 3.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.89 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.72 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.51 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.58 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.12 |
| P4mm (No. 99) | Tetragonal | — | — | — | 4.31 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.36 |
| P1 (No. 1) | Triclinic | — | — | — | 2.92 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.14 |
Uses
Applications
Where Niobium pentafluoride is used.
Fluorinating agentLewis acid catalystPrecursor for other niobium compounds
Reference
Frequently Asked Questions
Common questions about Niobium pentafluoride, answered from cross-validated data.
What is NbF5?
Niobium pentafluoride is a white crystalline solid that acts as a strong Lewis acid. It is primarily utilized as a chemical reagent in synthetic chemistry and as a catalyst in various industrial processes.
More questions
What is NbF5 used for?
Niobium pentafluoride (NbF5) is used in fluorinating agent, lewis acid catalyst, and precursor for other niobium compounds.
What is the band gap of NbF5?
Niobium pentafluoride (NbF5) has a DFT-computed band gap of 4.40–4.57 eV across 33 reported structures.
Is NbF5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.57 eV it is an insulator / wide-band-gap material.
Is NbF5 thermodynamically stable?
Yes — Niobium pentafluoride (NbF5) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NbF5?
The lowest-energy reported polymorph of Niobium pentafluoride (NbF5) is monoclinic symmetry, space group C2/m (No. 12).
What is the density of NbF5?
The computed density of the ground-state structure of Niobium pentafluoride (NbF5) is 3.74 g/cm³.
How many polymorphs of NbF5 are known?
33 structures of NbF5 are reported across 3 databases, spanning 7 distinct space groups.
What elements does NbF5 contain?
Niobium pentafluoride (NbF5) contains F and Nb (2 elements).
Where does the data for NbF5 come from?
NbF5 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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