Li3Co2NiO6
Li3Co2NiO6 is a semiconducting layered oxide material studied for its potential use as a cathode component in high-performance lithium-ion batteries.
About Li3Co2NiO6
Li3Co2NiO6 belongs to the family of layered lithium transition-metal oxides, characterized by its semiconducting electronic structure. Its composition allows for a complex arrangement of lithium and transition metal ions, which is critical for understanding ion transport and structural integrity in energy storage materials. Being near-hull, this compound is considered a viable target for experimental synthesis and further electrochemical characterization. It represents a significant point of interest for researchers looking to optimize cathode performance through transition metal substitution. The material is primarily investigated for its potential role in next-generation lithium-ion battery technologies where structural stability and electronic conductivity are paramount.
Key Properties
Cross-validated computational properties for Li3Co2NiO6, 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 Li3Co2NiO6, 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 | 0.00 | 0.0145 | -6.281 | 4.78 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0195 | -6.276 | 4.76 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0383 | -6.257 | 4.60 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0416 | -6.254 | 4.69 |
| P1 (No. 1) | triclinic | 0.00 | 0.0572 | -6.238 | 4.59 |
| P1 (No. 1) | triclinic | 0.32 | 0.0715 | -6.224 | 4.53 |
| P1 (No. 1) | triclinic | 0.00 | 0.0845 | -6.211 | 4.49 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0899 | -6.205 | 4.53 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.99 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.00 |
| P1 (No. 1) | Triclinic | — | — | — | 4.59 |
Applications
Where Li3Co2NiO6 is used.
Frequently Asked Questions
Common questions about Li3Co2NiO6, answered from cross-validated data.
What is Li3Co2NiO6?
Li3Co2NiO6 is a semiconducting layered oxide material studied for its potential use as a cathode component in high-performance lithium-ion batteries.
What is Li3Co2NiO6 used for?
What is the band gap of Li3Co2NiO6?
Is Li3Co2NiO6 a metal, semiconductor, or insulator?
Is Li3Co2NiO6 thermodynamically stable?
What is the crystal structure of Li3Co2NiO6?
What is the density of Li3Co2NiO6?
How many polymorphs of Li3Co2NiO6 are known?
What elements does Li3Co2NiO6 contain?
Where does the data for Li3Co2NiO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the extensive class of layered lithium transition-metal oxides, Li3Co2NiO6 occupies a unique position by balancing the properties of its cobalt and nickel-rich counterparts. Unlike the well-established LiCoO2, which is a standard industry cathode material, Li3Co2NiO6 offers a more complex stoichiometry that may provide distinct advantages in capacity or voltage stability, positioning it as a sophisticated alternative to simpler binary transition metal systems.
Related Compounds
Other Layered Lithium Transition-Metal 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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