Li3Mn2CoO6
Li3Mn2CoO6 is a semiconducting layered oxide composed of lithium, manganese, cobalt, and oxygen that is being explored for its potential in advanced energy storage applications.
About Li3Mn2CoO6
Li3Mn2CoO6 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic structure. Its thermodynamic profile places it near the stability hull, suggesting it is a viable candidate for experimental synthesis and structural characterization.
With numerous reported structures across multiple databases, this material serves as a significant entry in the study of complex oxides. It is primarily investigated for its potential role in high-performance electrochemical systems where transition-metal coordination is critical for ion transport.
Key Properties
Cross-validated computational properties for Li3Mn2CoO6, 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 Li3Mn2CoO6. 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 Li3Mn2CoO6, 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 (No. 5) | monoclinic | 0.91 | 0.0206 | -7.074 | 4.25 |
| C2/m (No. 12) | monoclinic | 0.81 | 0.0224 | -7.072 | 4.21 |
| C2/c (No. 15) | monoclinic | 1.24 | 0.0258 | -7.069 | 4.23 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0381 | -7.057 | 4.25 |
| C2/m (No. 12) | monoclinic | 0.39 | 0.0428 | -7.052 | 4.15 |
| C2/m (No. 12) | monoclinic | 0.11 | 0.0440 | -1.928 | — |
| C2/m (No. 12) | monoclinic | 0.11 | 0.0440 | -1.928 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0460 | -7.049 | 4.25 |
| P-1 (No. 2) | triclinic | 0.85 | 0.0467 | -7.048 | 4.17 |
| P-1 (No. 2) | triclinic | 0.15 | 0.0469 | -7.048 | 4.17 |
| P-1 (No. 2) | triclinic | 1.03 | 0.0470 | -7.048 | 4.16 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0471 | -7.048 | 4.25 |
Applications
Where Li3Mn2CoO6 is used.
Frequently Asked Questions
Common questions about Li3Mn2CoO6, answered from cross-validated data.
What is Li3Mn2CoO6?
Li3Mn2CoO6 is a semiconducting layered oxide composed of lithium, manganese, cobalt, and oxygen that is being explored for its potential in advanced energy storage applications.
What is Li3Mn2CoO6 used for?
What is the band gap of Li3Mn2CoO6?
Is Li3Mn2CoO6 a metal, semiconductor, or insulator?
Is Li3Mn2CoO6 thermodynamically stable?
What is the crystal structure of Li3Mn2CoO6?
What is the density of Li3Mn2CoO6?
How many polymorphs of Li3Mn2CoO6 are known?
What elements does Li3Mn2CoO6 contain?
Where does the data for Li3Mn2CoO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Compared to well-established cathode materials like LiCoO2 and LiMn2O4, Li3Mn2CoO6 represents a more complex structural arrangement within the layered oxide family. While LiCoO2 is a standard benchmark for commercial batteries, Li3Mn2CoO6 offers a unique stoichiometry that explores the interplay between manganese and cobalt, positioning it as a specialized alternative to binary transition-metal systems like LiMnO2.
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)
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