LiNiO2
Lithium nickel oxide · LNO
LiNiO2 is a layered transition-metal oxide material widely utilized as a high-capacity cathode component in lithium-ion batteries.
About Lithium nickel oxide
LiNiO2 is a prominent member of the layered lithium transition-metal oxide family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it serves as a critical material for high-capacity electrochemical energy storage systems. Its structural integrity and ability to facilitate lithium-ion transport make it a cornerstone of modern battery research. The compound is extensively studied due to its significant role in enhancing the energy density of rechargeable power sources. It is primarily utilized in the development of high-performance cathodes where efficient ion intercalation is essential for long-term cycling stability.
Key Properties
Cross-validated computational properties for Lithium nickel oxide, aggregated across 6 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 LiNiO2. 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 LiNiO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.67 | 0.0000 | -1.454 | — |
| P1 (No. 1) | triclinic | 0.02 | 0.0000 | -5.894 | 4.64 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0001 | -5.894 | 4.89 |
| — | — | 0.43 | 0.0049 | -1.449 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0057 | -1.475 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0081 | -1.472 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0082 | -5.886 | 4.65 |
| — | — | 0.00 | 0.0085 | -1.445 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0090 | -1.471 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0091 | -5.885 | 4.89 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0094 | -1.471 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0105 | -5.884 | 4.88 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiNiO2.
Applications
Where Lithium nickel oxide is used.
Frequently Asked Questions
Common questions about Lithium nickel oxide, answered from cross-validated data.
What is LiNiO2?
LiNiO2 is a layered transition-metal oxide material widely utilized as a high-capacity cathode component in lithium-ion batteries.
What is LiNiO2 used for?
What is the band gap of LiNiO2?
Is LiNiO2 a metal, semiconductor, or insulator?
Is LiNiO2 thermodynamically stable?
What is the crystal structure of LiNiO2?
How many polymorphs of LiNiO2 are known?
How is LiNiO2 synthesized?
What elements does LiNiO2 contain?
Where does the data for LiNiO2 come from?
Related Research
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How lithium-ion battery recycling works: black mass, pyrometallurgy vs hydrometallurgy vs direct recycling, LFP economics, and EU recovery targets.
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse group of layered lithium transition-metal oxides, LiNiO2 is distinguished by its high capacity potential compared to more structurally rigid alternatives like LiCoO2. While materials such as LiMn2O4 are often favored for their structural stability and low cost, LiNiO2 provides a superior energy density profile, making it a preferred candidate for applications requiring high power output despite the complexities involved in its synthesis and surface reactivity.
Related Compounds
Other Layered Lithium Transition-Metal 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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