VOF3
Vanadium oxytrifluoride · Vanadium(V) oxytrifluoride
Vanadium oxytrifluoride is a stable, insulating inorganic compound primarily utilized as a specialized fluorinating agent in chemical synthesis.
About Vanadium oxytrifluoride
Vanadium oxytrifluoride is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the vanadium oxyhalide family, it serves as a critical reagent due to its ability to facilitate specific chemical transformations in synthetic inorganic chemistry. Its structural integrity and stability make it a reliable subject for fundamental materials research. The compound is frequently utilized in laboratory settings for its role in fluorination processes and as a precursor in the synthesis of complex vanadium-based materials. Its wide-gap electronic profile ensures distinct dielectric properties that are of interest in specialized chemical applications.
Key Properties
Cross-validated computational properties for Vanadium oxytrifluoride, 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 VOF3. 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 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 |
| P212121 (No. 19) | orthorhombic | 2.95 | 0.0000 | -2.740 | — |
| P-421m (No. 113) | tetragonal | 3.40 | 0.0063 | -6.661 | 3.23 |
| Aem2 (No. 39) | orthorhombic | 2.91 | 0.0081 | -2.732 | — |
| P41 (No. 76) | tetragonal | 2.78 | 0.0089 | -2.732 | — |
| P21/c (No. 14) | monoclinic | 3.14 | 0.0143 | -2.726 | — |
| P21/c (No. 14) | monoclinic | 3.14 | 0.0143 | -2.726 | — |
| P212121 (No. 19) | orthorhombic | 2.96 | 0.0164 | -2.724 | — |
| Cmc21 (No. 36) | orthorhombic | 2.86 | 0.0180 | -2.723 | — |
| P21/c (No. 14) | monoclinic | 3.13 | 0.0187 | -2.722 | — |
| P41 (No. 76) | tetragonal | 2.77 | 0.0203 | -2.720 | — |
| P212121 (No. 19) | orthorhombic | 3.36 | 0.0204 | -6.647 | 2.66 |
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 stable, insulating inorganic compound primarily utilized as a specialized fluorinating agent in chemical synthesis.
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?
How It Compares
As a primary representative of the vanadium oxyhalide class, this compound occupies a central role in the study of high-oxidation-state vanadium species. It is distinguished by its high thermodynamic stability, which allows it to serve as a robust benchmark for comparing the reactivity and structural behavior of related oxyfluoride systems.
Data sources & attribution
- 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)
- 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)
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