VOF3
Vanadium oxytrifluoride · Vanadium(V) oxytrifluoride
Vanadium oxytrifluoride is a reactive inorganic compound that serves as a versatile fluorinating agent in chemical synthesis. It is primarily utilized in laboratory research and industrial processes to introduce fluorine atoms into organic or inorganic substrates.
Key Properties
Cross-validated computational properties for Vanadium oxytrifluoride, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for VOF3, 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/c (No. 14) | monoclinic | 3.66 | 0.0000 | -6.667 | 3.13 |
| P-421m (No. 113) | tetragonal | 3.42 | 0.0063 | -6.661 | 3.23 |
| P212121 (No. 19) | orthorhombic | 3.38 | 0.0204 | -6.647 | 2.66 |
| P21/c (No. 14) | monoclinic | 3.47 | 0.0211 | -6.646 | 2.71 |
| Pc (No. 7) | monoclinic | 3.03 | 0.0216 | -6.646 | 2.91 |
| P21 (No. 4) | monoclinic | 3.11 | 0.0224 | -6.645 | 2.83 |
| P1 (No. 1) | triclinic | 3.06 | 0.0229 | -6.644 | 2.75 |
| P41 (No. 76) | tetragonal | 3.23 | 0.0250 | -6.642 | 3.11 |
| Pc (No. 7) | monoclinic | 3.89 | 0.0250 | -6.642 | 2.02 |
| P1 (No. 1) | triclinic | 2.95 | 0.0257 | -6.642 | 2.85 |
| P1 (No. 1) | triclinic | 2.88 | 0.0264 | -6.641 | 2.88 |
| Pca21 (No. 29) | orthorhombic | 3.26 | 0.0293 | -6.638 | 2.46 |
Applications
Where Vanadium oxytrifluoride is used.
Frequently Asked Questions
Common questions about Vanadium oxytrifluoride, answered from cross-validated data.
What is VOF3?
Vanadium oxytrifluoride is a reactive inorganic compound that serves as a versatile fluorinating agent in chemical synthesis. It is primarily utilized in laboratory research and industrial processes to introduce fluorine atoms into organic or inorganic substrates.
What is VOF3 used for?
What is the band gap of VOF3?
Is VOF3 a metal, semiconductor, or insulator?
Is VOF3 thermodynamically stable?
What is the crystal structure of VOF3?
What is the density of VOF3?
How many polymorphs of VOF3 are known?
What elements does VOF3 contain?
Where does the data for VOF3 come from?
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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