LiVNiO4
LiVNiO4 is a semiconducting, complex layered oxide containing lithium, nickel, and vanadium that is being studied for potential use in battery technologies.
About LiVNiO4
LiVNiO4 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic nature. As a multi-metal system, it represents an intriguing candidate for structural investigation within the broader family of lithium-based cathode materials.
Its position near the thermodynamic hull suggests that it is a viable target for experimental synthesis. The material is of significant interest to researchers aiming to tune the electrochemical properties of layered oxides by incorporating multiple transition metals into the crystal lattice.
Key Properties
Cross-validated computational properties for LiVNiO4, 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 LiVNiO4. 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 LiVNiO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.61 | 0.0000 | -2.044 | — |
| Imma (No. 74) | orthorhombic | 2.56 | 0.0011 | -7.335 | 4.17 |
| Cmcm (No. 63) | orthorhombic | 0.49 | 0.0083 | -7.327 | 3.92 |
| — | — | 3.21 | 0.0092 | -2.088 | — |
| Cmcm (No. 63) | orthorhombic | 0.65 | 0.0171 | -2.027 | — |
| Pnma (No. 62) | orthorhombic | 0.45 | 0.0174 | -2.027 | — |
| Pnma (No. 62) | orthorhombic | 2.86 | 0.0235 | -7.312 | 3.88 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.33 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.20 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.23 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.88 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiVNiO4.
Applications
Where LiVNiO4 is used.
Frequently Asked Questions
Common questions about LiVNiO4, answered from cross-validated data.
What is LiVNiO4?
LiVNiO4 is a semiconducting, complex layered oxide containing lithium, nickel, and vanadium that is being studied for potential use in battery technologies.
What is LiVNiO4 used for?
What is the band gap of LiVNiO4?
Is LiVNiO4 a metal, semiconductor, or insulator?
Is LiVNiO4 thermodynamically stable?
What is the crystal structure of LiVNiO4?
What is the density of LiVNiO4?
How many polymorphs of LiVNiO4 are known?
How is LiVNiO4 synthesized?
What elements does LiVNiO4 contain?
Where does the data for LiVNiO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, LiVNiO4 serves as a unique alternative to well-established benchmarks like LiCoO2 and LiNiO2. While those materials are widely utilized for their specific redox behaviors, the inclusion of vanadium alongside nickel offers a distinct electronic landscape that differentiates it from the more traditional binary transition-metal compositions found in this group.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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