Li2NiO2
Lithium nickel oxide
This compound is a lithium-based transition metal oxide often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies.
Overview
Key Properties
Cross-validated computational properties for Li2NiO2, aggregated across 4 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.
0.32–1.94 eV
Range across DFT structures
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.
0.003 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
4 databases, 9 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.91 | 0.0025 | -5.620 | 4.21 |
| P-1 (No. 2) | triclinic | 0.34 | 0.0235 | -5.918 | 3.70 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0348 | -5.906 | 3.69 |
| Cc (No. 9) | monoclinic | 0.33 | 0.0399 | -5.901 | 3.71 |
| P1 (No. 1) | triclinic | 0.00 | 0.0414 | -5.900 | 3.72 |
| Cc (No. 9) | monoclinic | 0.32 | 0.0469 | -5.894 | 3.72 |
| Aea2 (No. 41) | orthorhombic | 0.45 | 0.0577 | -5.883 | 3.54 |
| P-1 (No. 2) | triclinic | 0.47 | 0.0629 | -5.919 | 3.27 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0772 | -5.864 | 3.54 |
| 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-1 (No. 2) | triclinic | 0.00 | 0.4191 | -5.611 | 3.26 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2NiO2.
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Li2NiO2 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li2NiO2, answered from cross-validated data.
What is Li2NiO2?
This compound is a lithium-based transition metal oxide often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies.
More questions
What is Li2NiO2 used for?
Li2NiO2 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li2NiO2?
Li2NiO2 has a DFT-computed band gap of 0.32–1.94 eV across 28 reported structures.
Is Li2NiO2 a metal, semiconductor, or insulator?
With a band gap up to 1.94 eV it is a semiconductor.
Is Li2NiO2 thermodynamically stable?
Li2NiO2 has a lowest energy above hull of 0.003 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2NiO2?
The lowest-energy reported polymorph of Li2NiO2 is trigonal symmetry, space group P-3m1 (No. 164).
What is the density of Li2NiO2?
The computed density of the ground-state structure of Li2NiO2 is 4.21 g/cm³.
How many polymorphs of Li2NiO2 are known?
28 structures of Li2NiO2 are reported across 4 databases, spanning 9 distinct space groups.
How is Li2NiO2 synthesized?
Literature-reported routes for Li2NiO2 include sol-gel.
What elements does Li2NiO2 contain?
Li2NiO2 contains Li, Ni, and O (3 elements).
Where does the data for Li2NiO2 come from?
Li2NiO2 data is cross-referenced from materials_project, jarvis, nomad, mpaloe.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
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