Li2VO2F
Li2VO2F is a semiconducting oxyfluoride compound that is considered a strong candidate for experimental synthesis due to its favorable thermodynamic stability.
About Li2VO2F
Li2VO2F is a quaternary oxyfluoride compound characterized by its semiconducting electronic structure. As a material that sits near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and practical investigation in solid-state chemistry.
This compound is of significant interest due to its structural versatility, evidenced by a substantial number of reported configurations across various databases. Its unique combination of lithium, vanadium, oxygen, and fluorine positions it as a subject of interest for researchers exploring novel functional materials.
Key Properties
Cross-validated computational properties for Li2VO2F, 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 Li2VO2F. 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 Li2VO2F, 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. |
|---|---|---|---|---|---|
| — | — | 1.86 | 0.0000 | -2.733 | — |
| — | — | 1.96 | 0.0011 | -2.732 | — |
| P-3m1 (No. 164) | trigonal | 1.81 | 0.0045 | -6.832 | 3.48 |
| P-3m1 (No. 164) | trigonal | 1.80 | 0.0097 | -6.826 | 3.45 |
| P21/m (No. 11) | monoclinic | 1.67 | 0.0247 | -6.811 | 3.47 |
| Pmmn (No. 59) | orthorhombic | 1.62 | 0.0248 | -6.811 | 3.46 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0337 | -2.700 | — |
| C2/m (No. 12) | monoclinic | 1.09 | 0.0475 | -6.789 | 3.45 |
| P21/m (No. 11) | monoclinic | 1.48 | 0.0481 | -6.788 | 3.45 |
| C2/m (No. 12) | monoclinic | 0.97 | 0.0498 | -6.786 | 3.45 |
| C2/m (No. 12) | monoclinic | 1.52 | 0.0500 | -6.786 | 3.46 |
| P-1 (No. 2) | triclinic | 1.74 | 0.0522 | -6.784 | 3.44 |
Applications
Where Li2VO2F is used.
Frequently Asked Questions
Common questions about Li2VO2F, answered from cross-validated data.
What is Li2VO2F?
Li2VO2F is a semiconducting oxyfluoride compound that is considered a strong candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Li2VO2F used for?
What is the band gap of Li2VO2F?
Is Li2VO2F a metal, semiconductor, or insulator?
Is Li2VO2F thermodynamically stable?
What is the crystal structure of Li2VO2F?
What is the density of Li2VO2F?
How many polymorphs of Li2VO2F are known?
What elements does Li2VO2F contain?
Where does the data for Li2VO2F come from?
How It Compares
As a unique oxyfluoride, Li2VO2F represents a distinct structural arrangement within the landscape of lithium-based vanadium compounds. While it shares elemental components with various vanadium oxides and fluorides, its specific stoichiometry allows it to occupy a specialized niche in materials design where electronic properties can be tuned through anionic substitution.
Data sources & attribution
- 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)
- 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)
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