Li2MnO3
Lithium manganate · Lithium manganese oxide
Li2MnO3 is a stable, semiconducting lithium-rich oxide used primarily as a cathode material in advanced lithium-ion batteries.
About Lithium manganate
Li2MnO3 is a thermodynamically stable layered lithium transition-metal oxide that plays a critical role in modern energy storage research. Its semiconducting electronic character and structural arrangement make it a significant subject for understanding ion transport and stability in battery materials.
The compound is highly regarded for its structural integrity, supported by extensive experimental data across multiple databases. It is primarily utilized in the development of next-generation cathode materials, where its ability to accommodate lithium ions is essential for high-capacity applications.
Key Properties
Cross-validated computational properties for Lithium manganate, 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 Li2MnO3. 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 Li2MnO3, 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. |
|---|---|---|---|---|---|
| — | — | 2.06 | 0.0000 | -2.111 | — |
| C2/m (No. 12) | monoclinic | 1.38 | 0.0000 | -2.183 | — |
| C2/m (No. 12) | monoclinic | 1.37 | 0.0000 | -6.817 | 3.97 |
| — | — | 2.07 | 0.0003 | -2.110 | — |
| — | — | 2.08 | 0.0005 | -2.110 | — |
| C2/m (No. 12) | monoclinic | 0.61 | 0.0236 | -2.160 | — |
| C2/m (No. 12) | monoclinic | 0.65 | 0.0499 | -2.133 | — |
| — | — | 1.04 | 0.0516 | -2.059 | — |
| C2/m (No. 12) | monoclinic | 0.96 | 0.0575 | -6.760 | 3.68 |
| C2/m (No. 12) | monoclinic | 1.19 | 0.0609 | -6.757 | 3.68 |
| P-1 (No. 2) | triclinic | 0.94 | 0.0617 | -6.756 | 3.69 |
| C2/m (No. 12) | monoclinic | 1.05 | 0.0653 | -6.752 | 3.71 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MnO3.
Applications
Where Lithium manganate is used.
Frequently Asked Questions
Common questions about Lithium manganate, answered from cross-validated data.
What is Li2MnO3?
Li2MnO3 is a stable, semiconducting lithium-rich oxide used primarily as a cathode material in advanced lithium-ion batteries.
What is Li2MnO3 used for?
What is the band gap of Li2MnO3?
Is Li2MnO3 a metal, semiconductor, or insulator?
Is Li2MnO3 thermodynamically stable?
What is the crystal structure of Li2MnO3?
How many polymorphs of Li2MnO3 are known?
How is Li2MnO3 synthesized?
What elements does Li2MnO3 contain?
Where does the data for Li2MnO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the family of layered lithium transition-metal oxides, Li2MnO3 is distinguished by its unique structural stability compared to more volatile counterparts like LiNiO2. While materials such as LiCoO2 are widely deployed for their electrochemical performance, Li2MnO3 serves as a foundational building block for high-voltage cathode architectures, offering a robust framework that contrasts with the spinel-based behavior seen in LiMn2O4.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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