Li2Mn2NiO6
Li2Mn2NiO6 is a semiconducting, metastable layered oxide containing lithium, manganese, nickel, and oxygen, studied for its potential use in battery cathode development.
About Li2Mn2NiO6
Li2Mn2NiO6 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement within the broader family of lithium-rich oxides, offering insights into the interplay between manganese and nickel oxidation states.
This compound is primarily investigated for its potential role in electrochemical energy storage systems. Its layered framework is designed to facilitate lithium-ion mobility, making it a subject of interest for researchers seeking to optimize cathode performance and structural stability in next-generation battery technologies.
Key Properties
Cross-validated computational properties for Li2Mn2NiO6, 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 Li2Mn2NiO6. 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 Li2Mn2NiO6, 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-1 (No. 2) | triclinic | 0.90 | 0.0665 | -7.117 | 4.28 |
| Cmce (No. 64) | orthorhombic | 1.50 | 0.0694 | -7.115 | 4.07 |
| — | — | 1.88 | 0.0705 | -1.831 | — |
| Cmce (No. 64) | orthorhombic | 0.71 | 0.0950 | -1.782 | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.42 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.07 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.25 |
Applications
Where Li2Mn2NiO6 is used.
Frequently Asked Questions
Common questions about Li2Mn2NiO6, answered from cross-validated data.
What is Li2Mn2NiO6?
Li2Mn2NiO6 is a semiconducting, metastable layered oxide containing lithium, manganese, nickel, and oxygen, studied for its potential use in battery cathode development.
What is Li2Mn2NiO6 used for?
What is the band gap of Li2Mn2NiO6?
Is Li2Mn2NiO6 a metal, semiconductor, or insulator?
Is Li2Mn2NiO6 thermodynamically stable?
What is the crystal structure of Li2Mn2NiO6?
What is the density of Li2Mn2NiO6?
How many polymorphs of Li2Mn2NiO6 are known?
What elements does Li2Mn2NiO6 contain?
Where does the data for Li2Mn2NiO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, Li2Mn2NiO6 occupies a distinct niche compared to more conventional materials like LiCoO2 or LiNiO2. While LiNiO2 is widely utilized for its high capacity, Li2Mn2NiO6 leverages a mixed-metal composition to explore alternative stability profiles, positioning it as a specialized candidate for research into structural evolution during cycling when contrasted with the well-established LiMn2O4 spinel.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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