LiV3O8
lithium trivanadate · lithium vanadium oxide
LiV3O8 is a semiconducting lithium vanadium oxide that is being researched for its potential use in energy storage and battery electrode technologies.
About lithium trivanadate
Lithium trivanadate is a semiconducting oxide that holds significant interest due to its structural versatility and potential for electrochemical applications. As a near-hull phase, it is considered a synthesizable material that bridges the gap between simple binary oxides and more complex transition metal frameworks.
Its unique electronic character and layered architecture make it a subject of extensive study for ion-insertion processes. The material is primarily investigated for its role in advanced battery systems where efficient charge transport and structural stability are essential for long-term performance.
Key Properties
Cross-validated computational properties for lithium trivanadate, 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 LiV3O8. 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 LiV3O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.98 | 0.0000 | -2.314 | — |
| Pm (No. 6) | monoclinic | 1.45 | 0.0010 | -2.436 | — |
| P21/m (No. 11) | monoclinic | 1.79 | 0.0033 | -8.072 | 3.56 |
| Pm (No. 6) | monoclinic | 1.42 | 0.0271 | -2.410 | — |
| Pm (No. 6) | monoclinic | 1.42 | 0.0273 | -2.410 | — |
| Pm (No. 6) | monoclinic | 1.77 | 0.0285 | -8.047 | 3.30 |
| Pm (No. 6) | monoclinic | 1.84 | 0.0361 | -8.040 | 3.14 |
| C2 (No. 5) | monoclinic | 1.14 | 0.0497 | -2.388 | — |
| Cm (No. 8) | monoclinic | 1.10 | 0.0519 | -2.385 | — |
| P-3m1 (No. 164) | trigonal | 1.13 | 0.0576 | -2.380 | — |
| — | — | 0.00 | 0.0671 | -2.247 | — |
| Cm (No. 8) | monoclinic | 1.13 | 0.0733 | -8.002 | 3.22 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiV3O8.
Applications
Where lithium trivanadate is used.
Frequently Asked Questions
Common questions about lithium trivanadate, answered from cross-validated data.
What is LiV3O8?
LiV3O8 is a semiconducting lithium vanadium oxide that is being researched for its potential use in energy storage and battery electrode technologies.
What is LiV3O8 used for?
What is the band gap of LiV3O8?
Is LiV3O8 a metal, semiconductor, or insulator?
Is LiV3O8 thermodynamically stable?
What is the crystal structure of LiV3O8?
What is the density of LiV3O8?
How many polymorphs of LiV3O8 are known?
How is LiV3O8 synthesized?
What elements does LiV3O8 contain?
Where does the data for LiV3O8 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, LiV3O8 occupies a distinct niche compared to cathode materials like LiCoO2 or LiMn2O4. While those siblings are widely utilized in commercial lithium-ion batteries for their specific voltage profiles, LiV3O8 is often explored for its higher capacity potential and different intercalation mechanisms, positioning it as a specialized candidate for next-generation energy storage research.
Related Compounds
Other Lithium Oxides in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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