Li2VOF5
Li2VOF5 is a stable, wide-gap insulating material composed of lithium, vanadium, oxygen, and fluorine.
About Li2VOF5
Li2VOF5 is an insulating compound composed of lithium, vanadium, oxygen, and fluorine. Its electronic character is defined by a wide band gap, which is characteristic of stable, non-conductive inorganic structures.
Because it resides near the thermodynamic hull, this material is considered a viable candidate for experimental synthesis. Its unique chemical composition allows researchers to investigate the interplay between transition metal centers and halide-oxide environments.
Key Properties
Cross-validated computational properties for Li2VOF5, 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.
Reported Structures
Lowest-energy structures reported for Li2VOF5, 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. |
|---|---|---|---|---|---|
| P31 (No. 144) | trigonal | 2.84 | 0.0034 | -5.981 | 3.08 |
| Pc (No. 7) | monoclinic | 3.05 | 0.0252 | -5.959 | 2.85 |
| Imm2 (No. 44) | orthorhombic | 3.30 | 0.0299 | -5.955 | 2.32 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.85 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.93 |
| Pc (No. 7) | Monoclinic | — | — | — | 3.04 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.32 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.37 |
| Pc (No. 7) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.46 |
| P31 (No. 144) | — | — | — | — | — |
Applications
Where Li2VOF5 is used.
Frequently Asked Questions
Common questions about Li2VOF5, answered from cross-validated data.
What is Li2VOF5?
Li2VOF5 is a stable, wide-gap insulating material composed of lithium, vanadium, oxygen, and fluorine.
What is Li2VOF5 used for?
What is the band gap of Li2VOF5?
Is Li2VOF5 a metal, semiconductor, or insulator?
Is Li2VOF5 thermodynamically stable?
What is the crystal structure of Li2VOF5?
What is the density of Li2VOF5?
How many polymorphs of Li2VOF5 are known?
What elements does Li2VOF5 contain?
Where does the data for Li2VOF5 come from?
How It Compares
As a relatively unique inorganic compound, Li2VOF5 serves as a distinct example of how complex lithium-based oxyfluorides can maintain structural stability. While it currently lacks direct structural siblings in this specific class, its position near the thermodynamic hull suggests it may share the favorable synthesis potential found in other high-stability lithium-based insulators.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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