Li2Mn3CoO8
Li2Mn3CoO8 is a stable, semiconducting lithium transition-metal oxide designed for high-performance electrochemical energy storage applications.
About Li2Mn3CoO8
Li2Mn3CoO8 is a complex layered lithium transition-metal oxide that exhibits a semiconducting electronic character. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the lithium-rich oxide family. Its structural integrity and electronic properties make it a subject of significant interest for energy storage research. The material benefits from a rich body of structural data, reflecting its versatility and potential for optimization in electrochemical systems. It is primarily investigated for its role in next-generation battery architectures where stability and ion transport are critical.
Key Properties
Cross-validated computational properties for Li2Mn3CoO8, aggregated across 2 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 Li2Mn3CoO8. 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 Li2Mn3CoO8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.73 | 0.0000 | -7.524 | 4.24 |
| P2/m (No. 10) | monoclinic | 0.84 | 0.0006 | -7.523 | 4.23 |
| P213 (No. 198) | cubic | 1.37 | 0.0047 | -7.519 | 4.24 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0086 | -1.913 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0101 | -1.912 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0178 | -7.506 | 4.26 |
| R3m (No. 160) | trigonal | 0.63 | 0.0305 | -7.494 | 4.25 |
| P-1 (No. 2) | triclinic | 0.25 | 0.0346 | -7.489 | 4.16 |
| P63mc (No. 186) | hexagonal | 0.65 | 0.0378 | -7.486 | 4.26 |
| R3m (No. 160) | trigonal | 0.07 | 0.0605 | -1.861 | — |
| P4332 (No. 212) | cubic | 0.00 | 0.0752 | -7.449 | 4.17 |
| P-1 (No. 2) | triclinic | — | — | — | 4.16 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2Mn3CoO8.
Applications
Where Li2Mn3CoO8 is used.
Frequently Asked Questions
Common questions about Li2Mn3CoO8, answered from cross-validated data.
What is Li2Mn3CoO8?
Li2Mn3CoO8 is a stable, semiconducting lithium transition-metal oxide designed for high-performance electrochemical energy storage applications.
What is Li2Mn3CoO8 used for?
What is the band gap of Li2Mn3CoO8?
Is Li2Mn3CoO8 a metal, semiconductor, or insulator?
Is Li2Mn3CoO8 thermodynamically stable?
What is the crystal structure of Li2Mn3CoO8?
What is the density of Li2Mn3CoO8?
How many polymorphs of Li2Mn3CoO8 are known?
How is Li2Mn3CoO8 synthesized?
What elements does Li2Mn3CoO8 contain?
Where does the data for Li2Mn3CoO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2Mn3CoO8 distinguishes itself by balancing the structural characteristics of manganese-rich compounds like Li2MnO3 with the electrochemical utility of cobalt-containing systems such as LiCoO2. While simpler oxides like LiMnO2 or LiNiO2 are widely utilized in established battery chemistries, this multi-metal oxide offers a unique compositional space that may mitigate some of the stability challenges faced by its binary or ternary counterparts.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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