Li2MnO2F
Li2MnO2F is a semiconducting layered lithium transition-metal oxyfluoride designed for potential use in advanced energy storage devices.
About Li2MnO2F
Li2MnO2F is a semiconducting member of the layered lithium transition-metal oxide family that incorporates fluorine into its anionic framework. Its unique composition and near-hull thermodynamic stability suggest it is a viable candidate for synthesis and further investigation in electrochemical systems.
This compound is of significant interest for energy storage applications, where the integration of fluorine can modulate electronic properties and structural integrity. As a material with a rich structural history across multiple databases, it represents a promising target for researchers seeking to optimize cathode performance.
Key Properties
Cross-validated computational properties for Li2MnO2F, 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 Li2MnO2F. 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 Li2MnO2F, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 1.08 | 0.0000 | -2.344 | — |
| Immm (No. 71) | orthorhombic | 1.01 | 0.0000 | -2.373 | — |
| Cc (No. 9) | monoclinic | 0.61 | 0.0000 | -2.295 | — |
| C2/c (No. 15) | monoclinic | 0.61 | 0.0000 | -2.281 | — |
| Cc (No. 9) | monoclinic | 0.60 | 0.0000 | -2.321 | — |
| P-1 (No. 2) | triclinic | 0.57 | 0.0000 | -2.291 | — |
| C2 (No. 5) | monoclinic | 0.46 | 0.0000 | -2.339 | — |
| C2/c (No. 15) | monoclinic | 0.41 | 0.0000 | -2.294 | — |
| C2/c (No. 15) | monoclinic | 0.41 | 0.0000 | -2.291 | — |
| Cc (No. 9) | monoclinic | 0.27 | 0.0000 | -2.325 | — |
| C2/m (No. 12) | monoclinic | 0.25 | 0.0000 | -2.394 | — |
| Cc (No. 9) | monoclinic | 0.24 | 0.0000 | -2.299 | — |
Applications
Where Li2MnO2F is used.
Frequently Asked Questions
Common questions about Li2MnO2F, answered from cross-validated data.
What is Li2MnO2F?
Li2MnO2F is a semiconducting layered lithium transition-metal oxyfluoride designed for potential use in advanced energy storage devices.
What is Li2MnO2F used for?
What is the band gap of Li2MnO2F?
Is Li2MnO2F a metal, semiconductor, or insulator?
Is Li2MnO2F thermodynamically stable?
What is the crystal structure of Li2MnO2F?
How many polymorphs of Li2MnO2F are known?
What elements does Li2MnO2F contain?
Where does the data for Li2MnO2F come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2MnO2F occupies a distinct niche by substituting oxygen with fluorine, which differentiates it from conventional oxides like LiCoO2 or LiMnO2. While LiCoO2 is a standard benchmark for commercial cathodes, Li2MnO2F offers a different structural landscape compared to the spinel-based LiMn2O4, providing a potential pathway for tuning redox potentials and capacity in next-generation battery technologies.
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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