Li3MnCoO5
Li3MnCoO5 is a semiconducting, metastable layered lithium transition-metal oxide used in advanced materials research for energy storage.
About Li3MnCoO5
Li3MnCoO5 is a complex layered lithium transition-metal oxide that features a semiconducting electronic structure. As a metastable phase, it represents a unique configuration within the broader family of lithium-based oxides, offering researchers a distinct structural framework for studying ion mobility and electrochemical behavior.
This compound is of significant interest in materials science due to its intricate arrangement of lithium, manganese, cobalt, and oxygen atoms. Its role as a metastable material makes it a subject of extensive investigation for potential applications in next-generation battery technologies where structural tuning is critical for performance.
Key Properties
Cross-validated computational properties for Li3MnCoO5, 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 Li3MnCoO5. 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 Li3MnCoO5, 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 | 0.73 | 0.0000 | -1.992 | — |
| C2/m (No. 12) | monoclinic | 0.64 | 0.0005 | -1.991 | — |
| C2/m (No. 12) | monoclinic | 0.63 | 0.0005 | -1.991 | — |
| C2 (No. 5) | monoclinic | 0.76 | 0.0057 | -1.986 | — |
| P1 (No. 1) | triclinic | 0.47 | 0.0109 | -1.981 | — |
| P1 (No. 1) | triclinic | 0.46 | 0.0124 | -1.979 | — |
| C2 (No. 5) | monoclinic | 0.41 | 0.0129 | -1.979 | — |
| C2/m (No. 12) | monoclinic | 0.44 | 0.0130 | -1.979 | — |
| C2/m (No. 12) | monoclinic | 0.38 | 0.0131 | -1.979 | — |
| C2/m (No. 12) | monoclinic | 0.38 | 0.0131 | -1.979 | — |
| C2/m (No. 12) | monoclinic | 0.36 | 0.0167 | -1.975 | — |
| C2/m (No. 12) | monoclinic | 0.36 | 0.0167 | -1.975 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3MnCoO5.
Applications
Where Li3MnCoO5 is used.
Frequently Asked Questions
Common questions about Li3MnCoO5, answered from cross-validated data.
What is Li3MnCoO5?
Li3MnCoO5 is a semiconducting, metastable layered lithium transition-metal oxide used in advanced materials research for energy storage.
What is Li3MnCoO5 used for?
What is the band gap of Li3MnCoO5?
Is Li3MnCoO5 a metal, semiconductor, or insulator?
Is Li3MnCoO5 thermodynamically stable?
What is the crystal structure of Li3MnCoO5?
How many polymorphs of Li3MnCoO5 are known?
How is Li3MnCoO5 synthesized?
What elements does Li3MnCoO5 contain?
Where does the data for Li3MnCoO5 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the extensive class of layered lithium transition-metal oxides, Li3MnCoO5 occupies a specialized niche compared to more common, thermodynamically stable members like LiCoO2 or LiMn2O4. While those materials serve as industry benchmarks for stability and commercial viability, Li3MnCoO5 is characterized by its metastable nature, distinguishing it from the more traditional, highly ordered structures found in the broader group.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
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