VOF
Vanadium oxofluoride 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 more complex vanadium-based materials.
FOV
Overview
Key Properties
Cross-validated computational properties for VOF, 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.
0.58–2.79 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.
142
3 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for VOF, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 1.34 | 0.0000 | -8.168 | 4.35 |
| Pmn21 (No. 31) | orthorhombic | 1.21 | 0.0008 | -8.167 | 4.35 |
| Ama2 (No. 40) | orthorhombic | 1.48 | 0.0038 | -8.164 | 4.34 |
| P41212 (No. 92) | tetragonal | 0.00 | 0.0075 | -8.160 | 4.34 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0138 | -8.154 | 4.70 |
| Pnma (No. 62) | orthorhombic | 2.03 | 0.0373 | -8.130 | 4.54 |
| Pnma (No. 62) | orthorhombic | 2.08 | 0.0377 | -8.130 | 4.55 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0427 | -8.125 | 4.09 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.0431 | -8.125 | 4.50 |
| P2/m (No. 10) | monoclinic | 0.98 | 0.0460 | -8.122 | 4.09 |
| P21 (No. 4) | monoclinic | 1.53 | 0.0461 | -8.122 | 4.10 |
| Pm (No. 6) | monoclinic | 0.97 | 0.0461 | -8.122 | 4.08 |
Uses
Applications
Where VOF is used.
Chemical synthesisMaterials science researchPrecursor for vanadium compounds
Reference
Frequently Asked Questions
Common questions about VOF, answered from cross-validated data.
What is VOF?
Vanadium oxofluoride 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 more complex vanadium-based materials.
More questions
What is VOF used for?
VOF is used in chemical synthesis, materials science research, and precursor for vanadium compounds.
What is the band gap of VOF?
VOF has a DFT-computed band gap of 0.58–2.79 eV across 142 reported structures.
Is VOF a metal, semiconductor, or insulator?
With a band gap up to 2.79 eV it is a semiconductor.
Is VOF thermodynamically stable?
Yes — VOF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of VOF?
The lowest-energy reported polymorph of VOF is monoclinic symmetry, space group P21 (No. 4).
What is the density of VOF?
The computed density of the ground-state structure of VOF is 4.35 g/cm³.
How many polymorphs of VOF are known?
142 structures of VOF are reported across 3 databases, spanning 21 distinct space groups.
What elements does VOF contain?
VOF contains F, O, and V (3 elements).
Where does the data for VOF come from?
VOF 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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