V2OF5
Vanadium oxyfluoride is an inorganic compound containing vanadium, oxygen, and fluorine. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of complex vanadium-based materials.
FOV
Overview
Key Properties
Cross-validated computational properties for V2OF5, 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.
0.53–1.88 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.
101
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for V2OF5, 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. |
|---|---|---|---|---|---|
| P32 (No. 145) | trigonal | 1.35 | 0.0000 | -7.132 | 3.57 |
| P1 (No. 1) | triclinic | 1.53 | 0.0005 | -7.132 | 3.57 |
| P1 (No. 1) | triclinic | 0.53 | 0.0008 | -7.132 | 3.56 |
| P1 (No. 1) | triclinic | 1.53 | 0.0009 | -7.131 | 3.56 |
| P31 (No. 144) | trigonal | 1.88 | 0.0016 | -7.131 | 3.57 |
| P1 (No. 1) | triclinic | 1.57 | 0.0017 | -7.131 | 3.58 |
| P1 (No. 1) | triclinic | 1.52 | 0.0019 | -7.130 | 3.55 |
| P1 (No. 1) | triclinic | 1.81 | 0.0022 | -7.130 | 3.59 |
| P1 (No. 1) | triclinic | 1.87 | 0.0031 | -7.129 | 3.54 |
| C2 (No. 5) | monoclinic | 1.55 | 0.0033 | -7.129 | 3.61 |
| P1 (No. 1) | triclinic | 1.58 | 0.0041 | -7.128 | 3.25 |
| P1 (No. 1) | triclinic | 1.85 | 0.0041 | -7.128 | 3.21 |
Uses
Applications
Where V2OF5 is used.
Chemical synthesisMaterials science researchCatalyst precursor development
Reference
Frequently Asked Questions
Common questions about V2OF5, answered from cross-validated data.
What is V2OF5?
Vanadium oxyfluoride is an inorganic compound containing vanadium, oxygen, and fluorine. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of complex vanadium-based materials.
More questions
What is V2OF5 used for?
V2OF5 is used in chemical synthesis, materials science research, and catalyst precursor development.
What is the band gap of V2OF5?
V2OF5 has a DFT-computed band gap of 0.53–1.88 eV across 101 reported structures.
Is V2OF5 a metal, semiconductor, or insulator?
With a band gap up to 1.88 eV it is a semiconductor.
Is V2OF5 thermodynamically stable?
Yes — V2OF5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of V2OF5?
The lowest-energy reported polymorph of V2OF5 is trigonal symmetry, space group P32 (No. 145).
What is the density of V2OF5?
The computed density of the ground-state structure of V2OF5 is 3.57 g/cm³.
How many polymorphs of V2OF5 are known?
101 structures of V2OF5 are reported across 3 databases, spanning 10 distinct space groups.
What elements does V2OF5 contain?
V2OF5 contains F, O, and V (3 elements).
Where does the data for V2OF5 come from?
V2OF5 data is cross-referenced from materials_project.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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