Li2NiO2
Li2NiO2 is a semiconducting layered lithium transition-metal oxide studied for its potential role in next-generation battery electrode materials.
About Li2NiO2
Li2NiO2 is a semiconducting member of the layered lithium transition-metal oxide family. Its structural framework and electronic properties make it a subject of significant interest for researchers investigating lithium-ion storage mechanisms and electrochemical performance. The compound is considered to be near the thermodynamic hull, suggesting it is a viable candidate for synthesis and experimental characterization. Its presence across multiple databases highlights its importance in the broader study of lithium-rich cathode materials. As a transition-metal oxide, it plays a critical role in understanding how lithium ions interact within layered crystal lattices. This compound is primarily explored in the context of energy storage technology, where the mobility of lithium ions and the redox behavior of the nickel center are key factors for developing high-capacity battery systems.
Key Properties
Cross-validated computational properties for Li2NiO2, 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 Li2NiO2. 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 Li2NiO2, 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. |
|---|---|---|---|---|---|
| — | — | 4.07 | 0.0000 | -1.692 | — |
| Immm (No. 71) | orthorhombic | 0.52 | 0.0000 | -1.695 | — |
| P-3m1 (No. 164) | trigonal | 0.91 | 0.0025 | -5.620 | 4.21 |
| Immm (No. 71) | orthorhombic | 0.58 | 0.0202 | -1.675 | — |
| — | — | 2.97 | 0.0760 | -1.616 | — |
| R-3m (No. 166) | trigonal | 1.94 | 0.0810 | -5.542 | 3.32 |
| Immm (No. 71) | orthorhombic | 0.62 | 0.0931 | -5.530 | 3.58 |
| P-3m1 (No. 164) | trigonal | 1.09 | 0.1791 | -1.516 | — |
| R-3m (No. 166) | trigonal | 0.97 | 0.2420 | -1.453 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.4125 | -1.282 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.20 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.82 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2NiO2.
Applications
Where Li2NiO2 is used.
Frequently Asked Questions
Common questions about Li2NiO2, answered from cross-validated data.
What is Li2NiO2?
Li2NiO2 is a semiconducting layered lithium transition-metal oxide studied for its potential role in next-generation battery electrode materials.
What is Li2NiO2 used for?
What is the band gap of Li2NiO2?
Is Li2NiO2 a metal, semiconductor, or insulator?
Is Li2NiO2 thermodynamically stable?
What is the crystal structure of Li2NiO2?
How many polymorphs of Li2NiO2 are known?
How is Li2NiO2 synthesized?
What elements does Li2NiO2 contain?
Where does the data for Li2NiO2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, Li2NiO2 occupies a distinct position compared to more conventional cathode materials like LiCoO2 or LiNiO2. While LiCoO2 is widely utilized for its stable layered structure, Li2NiO2 offers a different stoichiometric balance of lithium to transition metal, which influences its electrochemical behavior and structural stability differently than the well-known LiMn2O4 or LiMnO2 systems.
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)
- 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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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)
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