Li2V3O6
Li2V3O6 is a metastable, semiconducting lithium vanadium oxide used in materials science research for its potential applications in electrochemical energy storage.
About Li2V3O6
Li2V3O6 is a semiconducting member of the lithium oxide family that exists in a metastable state. Its complex structural landscape is highlighted by numerous reported configurations, reflecting the flexible coordination environments available to vanadium and lithium ions within the oxide framework. This material serves as an intriguing subject for research into ion-conducting oxides where electronic properties are dictated by the oxidation state of the transition metal.
Because of its semiconducting nature and metastable character, this compound is primarily investigated for its potential in energy storage and conversion technologies. The ability to host lithium ions within its lattice makes it a candidate for understanding intercalation mechanisms, which are critical for the development of next-generation battery electrodes and solid-state ionic conductors.
Key Properties
Cross-validated computational properties for Li2V3O6, 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 Li2V3O6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.13 | 0.0447 | -7.994 | 3.82 |
| P1 (No. 1) | triclinic | 0.98 | 0.0521 | -7.987 | 3.83 |
| P-1 (No. 2) | triclinic | 0.70 | 0.0524 | -7.987 | 3.82 |
| P-1 (No. 2) | triclinic | 0.66 | 0.0536 | -7.985 | 3.81 |
| C2/m (No. 12) | monoclinic | 0.41 | 0.0541 | -7.985 | 3.82 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0550 | -7.984 | 3.79 |
| C2 (No. 5) | monoclinic | 0.69 | 0.0551 | -7.984 | 3.85 |
| C2 (No. 5) | monoclinic | 0.96 | 0.0563 | -7.983 | 3.82 |
| C2/m (No. 12) | monoclinic | 0.70 | 0.0571 | -7.982 | 3.83 |
| C2 (No. 5) | monoclinic | 0.72 | 0.0617 | -7.977 | 3.82 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.82 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Li2V3O6 is used.
Frequently Asked Questions
Common questions about Li2V3O6, answered from cross-validated data.
What is Li2V3O6?
Li2V3O6 is a metastable, semiconducting lithium vanadium oxide used in materials science research for its potential applications in electrochemical energy storage.
What is Li2V3O6 used for?
What is the band gap of Li2V3O6?
Is Li2V3O6 a metal, semiconductor, or insulator?
Is Li2V3O6 thermodynamically stable?
What is the crystal structure of Li2V3O6?
What is the density of Li2V3O6?
How many polymorphs of Li2V3O6 are known?
What elements does Li2V3O6 contain?
Where does the data for Li2V3O6 come from?
How It Compares
Within the lithium oxides class.
Within the broad class of lithium oxides, Li2V3O6 occupies a distinct niche compared to highly stable, commercially established cathode materials like LiCoO2 or LiMn2O4. While Li2V3O6 shares the lithium-vanadium-oxygen system with the more commonly studied LiV3O8, its unique stoichiometry and metastable nature suggest a different structural evolution and electrochemical profile, setting it apart from the more robust, widely utilized lithium-transition metal oxides.
Related Compounds
Other Lithium Oxides in the database.
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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