LiVO2F
LiVO2F is a metastable semiconducting oxyfluoride material that is primarily investigated for its unique electrochemical properties.
About LiVO2F
LiVO2F is a complex oxyfluoride material characterized by its semiconducting electronic nature. As a metastable compound, it represents a unique intersection of lithium, vanadium, oxygen, and fluorine chemistry, offering a distinct structural framework that has been documented across multiple crystallographic databases.
Its significance lies in the interplay between the anion sublattice and the transition metal center, which influences its electrochemical behavior. Researchers study this compound to better understand how the substitution of fluorine into oxide lattices can tune electronic properties for potential use in high-performance battery systems.
Key Properties
Cross-validated computational properties for LiVO2F, 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 LiVO2F. 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 LiVO2F, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.42 | 0.0748 | -7.265 | 3.01 |
| Pnma (No. 62) | orthorhombic | 0.82 | 0.0993 | -2.713 | — |
| — | — | 0.39 | 0.1857 | -2.576 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.08 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.01 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.26 |
Applications
Where LiVO2F is used.
Frequently Asked Questions
Common questions about LiVO2F, answered from cross-validated data.
What is LiVO2F?
LiVO2F is a metastable semiconducting oxyfluoride material that is primarily investigated for its unique electrochemical properties.
What is LiVO2F used for?
What is the band gap of LiVO2F?
Is LiVO2F a metal, semiconductor, or insulator?
Is LiVO2F thermodynamically stable?
What is the crystal structure of LiVO2F?
What is the density of LiVO2F?
How many polymorphs of LiVO2F are known?
What elements does LiVO2F contain?
Where does the data for LiVO2F come from?
How It Compares
As a specialized oxyfluoride, LiVO2F occupies a niche position within materials science, serving as a model for investigating the stability and electronic modulation of metastable transition metal compounds where oxygen and fluorine coexist in the anionic framework.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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