Li4Mn3OF11
Li4Mn3OF11 is a complex, metastable lithium transition-metal oxide containing both oxygen and fluorine that is primarily studied for its semiconducting properties in battery research.
About Li4Mn3OF11
Li4Mn3OF11 belongs to the class of layered lithium transition-metal oxides, characterized by its complex anionic framework incorporating both oxygen and fluorine. As a semiconducting material, it represents a specialized composition within the broader family of lithium-based battery precursors. Its metastable nature suggests unique structural pathways that are of significant interest for fundamental materials science studies. Researchers investigate this compound to understand how multi-anion substitution influences the electrochemical behavior and structural integrity of lithium-rich frameworks. It serves as a model system for exploring the limits of structural stability in complex transition-metal oxides.
Key Properties
Cross-validated computational properties for Li4Mn3OF11, 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.
Reported Structures
Lowest-energy structures reported for Li4Mn3OF11, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.09 | 0.0458 | -6.073 | 3.26 |
| P1 (No. 1) | triclinic | 0.86 | 0.0588 | -6.060 | 3.28 |
| P1 (No. 1) | triclinic | 1.27 | 0.0744 | -6.044 | 3.30 |
| P1 (No. 1) | triclinic | 1.43 | 0.0759 | -6.043 | 3.29 |
| P1 (No. 1) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 3.45 |
| P1 (No. 1) | Triclinic | — | — | — | 3.26 |
| P1 (No. 1) | Triclinic | — | — | — | 3.51 |
Applications
Where Li4Mn3OF11 is used.
Frequently Asked Questions
Common questions about Li4Mn3OF11, answered from cross-validated data.
What is Li4Mn3OF11?
Li4Mn3OF11 is a complex, metastable lithium transition-metal oxide containing both oxygen and fluorine that is primarily studied for its semiconducting properties in battery research.
What is Li4Mn3OF11 used for?
What is the band gap of Li4Mn3OF11?
Is Li4Mn3OF11 a metal, semiconductor, or insulator?
Is Li4Mn3OF11 thermodynamically stable?
What is the crystal structure of Li4Mn3OF11?
What is the density of Li4Mn3OF11?
How many polymorphs of Li4Mn3OF11 are known?
What elements does Li4Mn3OF11 contain?
Where does the data for Li4Mn3OF11 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely commercialized LiCoO2 or LiMn2O4, which are known for their robust thermodynamic stability and well-defined electrochemical performance, Li4Mn3OF11 is a metastable phase that offers a distinct structural profile. While siblings like Li2MnO3 are foundational to high-capacity cathode research, this compound highlights the potential of fluorine incorporation to modify the electronic environment of the manganese centers.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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