LiMnCoO4
LiMnCoO4 is a metastable, semiconducting lithium transition-metal oxide used primarily in experimental energy storage research.
About LiMnCoO4
LiMnCoO4 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized configuration within the broader family of lithium-based cathode materials, offering unique structural arrangements for ion mobility and redox activity.
This compound is primarily investigated for its potential in high-performance electrochemical energy storage systems. Its specific arrangement of manganese and cobalt ions within the layered framework is of significant interest to researchers aiming to optimize capacity and structural longevity in next-generation battery technologies.
Key Properties
Cross-validated computational properties for LiMnCoO4, aggregated across 3 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 LiMnCoO4. 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 LiMnCoO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.56 | 0.0000 | -1.767 | — |
| Imma (No. 74) | orthorhombic | 0.38 | 0.0000 | -1.801 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0294 | -7.214 | 4.35 |
| Imma (No. 74) | orthorhombic | 0.29 | 0.0529 | -1.748 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1156 | -7.128 | 4.27 |
| P-1 (No. 2) | triclinic | 0.25 | 0.1212 | -7.122 | 4.33 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.69 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.35 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.70 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.91 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiMnCoO4.
Applications
Where LiMnCoO4 is used.
Frequently Asked Questions
Common questions about LiMnCoO4, answered from cross-validated data.
What is LiMnCoO4?
LiMnCoO4 is a metastable, semiconducting lithium transition-metal oxide used primarily in experimental energy storage research.
What is LiMnCoO4 used for?
What is the band gap of LiMnCoO4?
Is LiMnCoO4 a metal, semiconductor, or insulator?
Is LiMnCoO4 thermodynamically stable?
What is the crystal structure of LiMnCoO4?
What is the density of LiMnCoO4?
How many polymorphs of LiMnCoO4 are known?
How is LiMnCoO4 synthesized?
What elements does LiMnCoO4 contain?
Where does the data for LiMnCoO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse landscape of layered lithium transition-metal oxides, LiMnCoO4 occupies a distinct niche compared to the highly stable and widely utilized LiCoO2 or the spinel-structured LiMn2O4. While many of its siblings are optimized for commercial cycling, LiMnCoO4 serves as a critical subject for exploring the interplay between mixed-metal cations and structural stability in non-equilibrium states.
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)
- 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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