Li2V2F7
Li2V2F7 is a metastable semiconducting fluoride compound containing lithium and vanadium.
About Li2V2F7
Li2V2F7 is a complex fluoride compound composed of lithium, vanadium, and fluorine. As a semiconducting material, it represents a unique intersection of transition metal chemistry and ionic conductivity, drawing interest for its potential in specialized electrochemical applications.
Despite its metastable nature, the compound has been identified across multiple structural configurations. Its existence as a metastable phase highlights the intricate energy landscape of vanadium-based fluorides, which are subjects of ongoing investigation for their distinct electronic and structural behaviors.
Key Properties
Cross-validated computational properties for Li2V2F7, aggregated across 2 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 Li2V2F7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.26 | 0.0486 | -6.328 | 2.88 |
| P-1 (No. 2) | triclinic | 0.38 | 0.0545 | -6.322 | 2.79 |
| P21 (No. 4) | monoclinic | 0.00 | 0.0631 | -6.313 | 3.29 |
| P-1 (No. 2) | triclinic | 0.79 | 0.0690 | -6.307 | 2.72 |
| Pna21 (No. 33) | orthorhombic | 1.22 | 0.0945 | -6.282 | 3.25 |
| C2/c (No. 15) | monoclinic | 0.01 | 0.1049 | -6.272 | 3.15 |
| P-1 (No. 2) | triclinic | 0.47 | 0.1084 | -6.268 | 3.02 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1159 | -6.260 | 2.93 |
| P-1 (No. 2) | triclinic | 0.00 | 3.1280 | -3.248 | 3.02 |
| C2/c (No. 15) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
Applications
Where Li2V2F7 is used.
Frequently Asked Questions
Common questions about Li2V2F7, answered from cross-validated data.
What is Li2V2F7?
Li2V2F7 is a metastable semiconducting fluoride compound containing lithium and vanadium.
What is Li2V2F7 used for?
What is the band gap of Li2V2F7?
Is Li2V2F7 a metal, semiconductor, or insulator?
Is Li2V2F7 thermodynamically stable?
What is the crystal structure of Li2V2F7?
What is the density of Li2V2F7?
How many polymorphs of Li2V2F7 are known?
What elements does Li2V2F7 contain?
Where does the data for Li2V2F7 come from?
How It Compares
As a distinct vanadium-based fluoride, Li2V2F7 occupies a specialized niche within the broader family of lithium-vanadium-fluorine systems. It serves as a key example of how subtle variations in stoichiometry and structural arrangement can lead to metastable semiconducting phases that differ significantly from more common, highly stable battery cathode materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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