Li2VF6
Li2VF6 is a thermodynamically stable, semiconducting lithium vanadium fluoride used in advanced materials research.
About Li2VF6
Li2VF6 is a thermodynamically stable inorganic compound composed of lithium, vanadium, and fluorine. As a stable member of the fluoride family, it occupies a favorable position on the convex hull, indicating significant structural integrity under standard conditions.
This material exhibits semiconducting electronic characteristics, making it an interesting candidate for study in solid-state chemistry. Its unique composition and stability profile suggest potential utility in specialized electrochemical applications where vanadium-based fluorides are required.
Key Properties
Cross-validated computational properties for Li2VF6, 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 Li2VF6. 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 Li2VF6, 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. |
|---|---|---|---|---|---|
| — | — | 3.31 | 0.0000 | -3.147 | — |
| P42/mnm (No. 136) | tetragonal | 2.11 | 0.0000 | -5.859 | 3.24 |
| P42/mnm (No. 136) | tetragonal | 0.03 | 0.0000 | -3.104 | — |
| — | — | 0.83 | 0.0003 | -3.147 | — |
| P-31m (No. 162) | trigonal | 0.00 | 0.0060 | -3.098 | — |
| — | — | 0.00 | 0.0146 | -3.133 | — |
| P1 (No. 1) | triclinic | 1.91 | 0.0205 | -5.838 | 2.71 |
| P1 (No. 1) | triclinic | 1.97 | 0.0207 | -5.838 | 2.66 |
| P-31m (No. 162) | trigonal | 1.93 | 0.0209 | -5.838 | 3.11 |
| P1 (No. 1) | triclinic | 1.75 | 0.0213 | -5.838 | 2.66 |
| P1 (No. 1) | triclinic | 1.76 | 0.0227 | -5.836 | 2.69 |
| P42/mnm (No. 136) | tetragonal | 0.03 | 0.0233 | -3.081 | — |
Applications
Where Li2VF6 is used.
Frequently Asked Questions
Common questions about Li2VF6, answered from cross-validated data.
What is Li2VF6?
Li2VF6 is a thermodynamically stable, semiconducting lithium vanadium fluoride used in advanced materials research.
What is Li2VF6 used for?
What is the band gap of Li2VF6?
Is Li2VF6 a metal, semiconductor, or insulator?
Is Li2VF6 thermodynamically stable?
What is the crystal structure of Li2VF6?
What is the density of Li2VF6?
How many polymorphs of Li2VF6 are known?
What elements does Li2VF6 contain?
Where does the data for Li2VF6 come from?
How It Compares
As a distinct member of the lithium-vanadium-fluoride system, Li2VF6 stands out for its thermodynamic stability and well-documented structural landscape. While many complex fluorides face challenges regarding phase persistence, this compound maintains a robust structural framework that distinguishes it within the broader category of semiconducting fluoride materials.
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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