Li2Mn3NiO8
Li2Mn3NiO8 is a stable, semiconducting layered oxide composed of lithium, manganese, nickel, and oxygen, primarily researched for its utility in advanced battery electrode applications.
About Li2Mn3NiO8
Li2Mn3NiO8 is a complex layered lithium transition-metal oxide that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it represents a sophisticated arrangement of lithium, manganese, nickel, and oxygen atoms designed to optimize electrochemical performance in energy storage systems. Its structural integrity is underscored by its presence across numerous independent materials databases, reflecting its significance in modern solid-state chemistry. The compound is primarily investigated for its potential to serve as a high-performance electrode material, where the synergistic interaction between manganese and nickel ions is leveraged to enhance capacity and stability during charge-discharge cycling. By balancing the electronic properties of these transition metals, researchers aim to overcome the limitations often found in simpler oxide systems.
Key Properties
Cross-validated computational properties for Li2Mn3NiO8, aggregated across 5 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 Li2Mn3NiO8. 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 Li2Mn3NiO8, 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. |
|---|---|---|---|---|---|
| — | — | 1.85 | 0.0000 | -1.907 | — |
| P4332 (No. 212) | cubic | 1.32 | 0.0000 | -7.427 | 4.27 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -1.877 | — |
| R-3m (No. 166) | trigonal | 0.55 | 0.0175 | -7.409 | 4.24 |
| P63mc (No. 186) | hexagonal | 0.28 | 0.0298 | -1.847 | — |
| P63mc (No. 186) | hexagonal | 1.03 | 0.0472 | -7.380 | 4.35 |
| P21 (No. 4) | monoclinic | 1.63 | 0.0535 | -7.373 | 4.25 |
| P213 (No. 198) | cubic | 1.53 | 0.0665 | -7.360 | 4.26 |
| C2/m (No. 12) | monoclinic | 0.53 | 0.0724 | -7.354 | 4.21 |
| R3m (No. 160) | trigonal | 0.77 | 0.0768 | -7.350 | 4.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.21 |
| R-3m (No. 166) | trigonal | — | — | — | 4.43 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2Mn3NiO8.
Applications
Where Li2Mn3NiO8 is used.
Frequently Asked Questions
Common questions about Li2Mn3NiO8, answered from cross-validated data.
What is Li2Mn3NiO8?
Li2Mn3NiO8 is a stable, semiconducting layered oxide composed of lithium, manganese, nickel, and oxygen, primarily researched for its utility in advanced battery electrode applications.
What is Li2Mn3NiO8 used for?
What is the band gap of Li2Mn3NiO8?
Is Li2Mn3NiO8 a metal, semiconductor, or insulator?
Is Li2Mn3NiO8 thermodynamically stable?
What is the crystal structure of Li2Mn3NiO8?
What is the density of Li2Mn3NiO8?
How many polymorphs of Li2Mn3NiO8 are known?
How is Li2Mn3NiO8 synthesized?
What elements does Li2Mn3NiO8 contain?
Where does the data for Li2Mn3NiO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2Mn3NiO8 serves as a structural bridge between binary and ternary systems like LiMn2O4 and Li2MnO3. While LiCoO2 remains the industry standard for conventional cathodes, Li2Mn3NiO8 offers a distinct compositional profile that aims to mitigate the thermal and structural instabilities often associated with nickel-rich or manganese-rich alternatives. Compared to the simpler LiMnO2, this compound benefits from a more complex lattice arrangement that provides enhanced stability, positioning it as a compelling candidate for next-generation battery architectures.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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