Li2Mn2OF6
Li2Mn2OF6 is a semiconducting oxyfluoride material characterized by a layered structure that is considered a promising candidate for advanced battery research.
About Li2Mn2OF6
Li2Mn2OF6 is a complex layered lithium transition-metal oxyfluoride that exhibits semiconducting electronic behavior. Its structural configuration and chemical composition position it as a subject of interest for researchers investigating next-generation energy storage materials. The compound is identified as being near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis and further characterization in laboratory settings. Given the diversity of reported structures, it represents a flexible platform for exploring anionic substitution in oxide frameworks. This material is primarily studied for its potential role in high-performance electrochemical systems where transition-metal redox activity is critical.
Key Properties
Cross-validated computational properties for Li2Mn2OF6, 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 Li2Mn2OF6, 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 | 1.63 | 0.0216 | -6.318 | 3.35 |
| P1 (No. 1) | triclinic | 0.73 | 0.0583 | -6.281 | 3.23 |
| Cc (No. 9) | monoclinic | 1.35 | 0.0624 | -6.277 | 2.94 |
| P-1 (No. 2) | triclinic | 1.32 | 0.0835 | -6.256 | 2.92 |
| C2/c (No. 15) | monoclinic | 1.53 | 0.0848 | -6.254 | 3.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.52 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.60 |
| P-1 (No. 2) | — | — | — | — | — |
| Cc (No. 9) | — | — | — | — | — |
Applications
Where Li2Mn2OF6 is used.
Frequently Asked Questions
Common questions about Li2Mn2OF6, answered from cross-validated data.
What is Li2Mn2OF6?
Li2Mn2OF6 is a semiconducting oxyfluoride material characterized by a layered structure that is considered a promising candidate for advanced battery research.
What is Li2Mn2OF6 used for?
What is the band gap of Li2Mn2OF6?
Is Li2Mn2OF6 a metal, semiconductor, or insulator?
Is Li2Mn2OF6 thermodynamically stable?
What is the crystal structure of Li2Mn2OF6?
What is the density of Li2Mn2OF6?
How many polymorphs of Li2Mn2OF6 are known?
What elements does Li2Mn2OF6 contain?
Where does the data for Li2Mn2OF6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broad family of layered lithium transition-metal oxides, Li2Mn2OF6 stands out due to the inclusion of fluorine in its anionic sublattice, which differentiates it from conventional oxides like LiCoO2 or LiNiO2. While traditional materials such as LiMn2O4 or LiMnO2 rely solely on oxygen for charge compensation, the mixed-anion chemistry of this compound offers unique pathways for modulating electronic properties and structural stability compared to the more standard Li2MnO3 or LiAlO2 frameworks.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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