Li2MnO2
Li2MnO2 is a metastable, semiconducting layered oxide containing lithium and manganese that is primarily investigated for its potential in electrochemical energy storage.
About Li2MnO2
Li2MnO2 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable compound, it represents a complex phase within the lithium-manganese-oxygen system, offering unique structural configurations for ion transport studies.
This material is of significant interest in materials science research, particularly for its role in the development of next-generation energy storage systems. Its structural properties are closely monitored to understand how metastable phases can be leveraged to improve electrochemical performance in lithium-based devices.
Key Properties
Cross-validated computational properties for Li2MnO2, 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 Li2MnO2. 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 Li2MnO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.92 | 0.0041 | -2.007 | — |
| P-3m1 (No. 164) | trigonal | 2.43 | 0.0279 | -6.597 | 3.67 |
| — | — | 0.00 | 0.0574 | -1.953 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0699 | -1.873 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0716 | -1.871 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0717 | -6.553 | 3.01 |
| C2/m (No. 12) | monoclinic | 0.35 | 0.0746 | -6.551 | 3.00 |
| P-3m1 (No. 164) | trigonal | 1.13 | 0.1830 | -1.759 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.4299 | -1.513 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.57 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.57 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.67 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MnO2.
Applications
Where Li2MnO2 is used.
Frequently Asked Questions
Common questions about Li2MnO2, answered from cross-validated data.
What is Li2MnO2?
Li2MnO2 is a metastable, semiconducting layered oxide containing lithium and manganese that is primarily investigated for its potential in electrochemical energy storage.
What is Li2MnO2 used for?
What is the band gap of Li2MnO2?
Is Li2MnO2 a metal, semiconductor, or insulator?
Is Li2MnO2 thermodynamically stable?
What is the crystal structure of Li2MnO2?
What is the density of Li2MnO2?
How many polymorphs of Li2MnO2 are known?
How is Li2MnO2 synthesized?
What elements does Li2MnO2 contain?
Where does the data for Li2MnO2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2MnO2 occupies a distinct niche compared to more conventional materials like LiCoO2 or LiNiO2. While many of its siblings are highly stable and widely utilized in commercial cathodes, Li2MnO2 is notable for its metastable character, which contrasts with the more thermodynamically robust structures found elsewhere in the class.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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