Li8MnO6
Li8MnO6 is a metastable, semiconducting lithium manganese oxide used in advanced materials research for energy storage applications.
About Li8MnO6
Li8MnO6 is a semiconducting member of the layered lithium transition-metal oxide family. As a metastable phase, it represents a complex arrangement of lithium, manganese, and oxygen atoms that offers unique insights into the structural diversity of lithium-rich oxides.
This compound is primarily studied within the context of energy storage materials. Its specific electronic character and metastable nature make it a subject of interest for researchers aiming to understand ion transport and structural stability in next-generation battery cathode architectures.
Key Properties
Cross-validated computational properties for Li8MnO6, 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 Li8MnO6. 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 Li8MnO6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.90 | 0.0191 | -2.107 | — |
| R-3 (No. 148) | trigonal | 1.79 | 0.0300 | -5.687 | 2.74 |
| P63cm (No. 185) | hexagonal | 0.76 | 0.0769 | -5.640 | 2.34 |
| R-3 (No. 148) | trigonal | — | — | — | 2.87 |
| R-3 (No. 148) | trigonal | — | — | — | 2.74 |
| R-3 (No. 148) | trigonal | — | — | — | 2.88 |
Applications
Where Li8MnO6 is used.
Frequently Asked Questions
Common questions about Li8MnO6, answered from cross-validated data.
What is Li8MnO6?
Li8MnO6 is a metastable, semiconducting lithium manganese oxide used in advanced materials research for energy storage applications.
What is Li8MnO6 used for?
What is the band gap of Li8MnO6?
Is Li8MnO6 a metal, semiconductor, or insulator?
Is Li8MnO6 thermodynamically stable?
What is the crystal structure of Li8MnO6?
How many polymorphs of Li8MnO6 are known?
What elements does Li8MnO6 contain?
Where does the data for Li8MnO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the extensive class of layered lithium transition-metal oxides, Li8MnO6 occupies a distinct niche compared to more conventional, highly stable materials like LiCoO2 or LiNiO2. While siblings such as Li2MnO3 are widely recognized for their roles in high-capacity cathode systems, Li8MnO6 serves as a specialized example of the structural complexity possible within manganese-based lithium oxides, highlighting the varied phase space that exists beyond the standard commercial compositions.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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