VO2F
VO2F is a wide-gap insulating oxyfluoride material that is considered thermodynamically stable and a subject of ongoing structural research.
About VO2F
VO2F is an insulating oxyfluoride compound characterized by a wide electronic band gap. Its composition of vanadium, oxygen, and fluorine places it in a unique structural category that bridges the properties of transition metal oxides and fluorides.
As a near-hull material, it is considered thermodynamically stable and likely synthesizable under controlled laboratory conditions. The compound has been the subject of significant structural investigation, appearing across multiple databases as a material of interest for fundamental solid-state chemistry.
Key Properties
Cross-validated computational properties for VO2F, 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 VO2F. 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 VO2F, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.36 | 0.0000 | -2.549 | — |
| Cc (No. 9) | monoclinic | 1.36 | 0.0013 | -2.548 | — |
| Pnma (No. 62) | orthorhombic | 3.05 | 0.0054 | -7.684 | 3.49 |
| Cc (No. 9) | monoclinic | 1.61 | 0.0067 | -7.682 | 3.54 |
| Pnma (No. 62) | orthorhombic | 2.31 | 0.0142 | -2.535 | — |
| P31 (No. 144) | trigonal | 1.91 | 0.0179 | -7.671 | 3.50 |
| P1 (No. 1) | triclinic | 1.59 | 0.0184 | -2.531 | — |
| Cc (No. 9) | monoclinic | 1.48 | 0.0233 | -2.526 | — |
| P1 (No. 1) | triclinic | 1.68 | 0.0234 | -7.666 | 3.38 |
| P21/c (No. 14) | monoclinic | 2.57 | 0.0251 | -2.524 | — |
| P1 (No. 1) | triclinic | 1.47 | 0.0285 | -7.660 | 3.27 |
| P1 (No. 1) | triclinic | 1.57 | 0.0307 | -7.658 | 3.41 |
Applications
Where VO2F is used.
Frequently Asked Questions
Common questions about VO2F, answered from cross-validated data.
What is VO2F?
VO2F is a wide-gap insulating oxyfluoride material that is considered thermodynamically stable and a subject of ongoing structural research.
What is VO2F used for?
What is the band gap of VO2F?
Is VO2F a metal, semiconductor, or insulator?
Is VO2F thermodynamically stable?
What is the crystal structure of VO2F?
What is the density of VO2F?
How many polymorphs of VO2F are known?
What elements does VO2F contain?
Where does the data for VO2F come from?
How It Compares
As a distinct oxyfluoride, VO2F occupies a specialized niche within the broader landscape of vanadium-based compounds. While it lacks direct structural siblings in this specific dataset, it serves as a representative example of how anion substitution can be used to tune the electronic and structural properties of transition metal frameworks.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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