Li2MnNiO4
Li2MnNiO4 is a semiconducting, metastable layered oxide containing lithium, manganese, and nickel, primarily studied for its potential in next-generation battery technologies.
About Li2MnNiO4
Li2MnNiO4 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable phase, it represents a complex structural arrangement of lithium, manganese, nickel, and oxygen atoms that is of significant interest for understanding ion transport and stability in battery materials. Its structural diversity is highlighted by the numerous reported configurations found across multiple crystallographic databases. This compound serves as a critical subject for researchers investigating the influence of transition metal ordering on the electrochemical performance of cathode materials. By examining its metastable state, scientists can better predict how these oxides evolve during battery cycling and charge-discharge processes.
Key Properties
Cross-validated computational properties for Li2MnNiO4, 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.
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 Li2MnNiO4. 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 Li2MnNiO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.26 | 0.0308 | -6.728 | 4.43 |
| P2/m (No. 10) | monoclinic | 0.30 | 0.0387 | -6.720 | 4.46 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0428 | -1.795 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0526 | -1.785 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0752 | -6.683 | 4.49 |
| C222 (No. 21) | orthorhombic | 0.00 | 0.0798 | -6.679 | 4.49 |
| — | — | 0.00 | 0.2797 | -1.614 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 4.46 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.43 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.62 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.76 |
| C222 (No. 21) | orthorhombic | — | — | — | 4.49 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MnNiO4.
Applications
Where Li2MnNiO4 is used.
Frequently Asked Questions
Common questions about Li2MnNiO4, answered from cross-validated data.
What is Li2MnNiO4?
Li2MnNiO4 is a semiconducting, metastable layered oxide containing lithium, manganese, and nickel, primarily studied for its potential in next-generation battery technologies.
What is Li2MnNiO4 used for?
What is the band gap of Li2MnNiO4?
Is Li2MnNiO4 a metal, semiconductor, or insulator?
Is Li2MnNiO4 thermodynamically stable?
What is the crystal structure of Li2MnNiO4?
What is the density of Li2MnNiO4?
How many polymorphs of Li2MnNiO4 are known?
How is Li2MnNiO4 synthesized?
What elements does Li2MnNiO4 contain?
Where does the data for Li2MnNiO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the family of layered lithium transition-metal oxides, Li2MnNiO4 occupies a distinct niche compared to more conventional materials like LiCoO2 or LiNiO2. While LiNiO2 is widely utilized for its high capacity, Li2MnNiO4 offers a different structural framework that balances the redox activities of both manganese and nickel, distinguishing it from the simpler spinel structures like LiMn2O4 or the layered LiMnO2.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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