LiMn2O2F3
LiMn2O2F3 is a metastable, semiconducting layered lithium transition-metal oxyfluoride used in advanced materials research for potential battery applications.
About LiMn2O2F3
LiMn2O2F3 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable compound, it represents a complex structural arrangement that deviates from the conventional oxide-only frameworks often seen in battery materials. Its unique composition incorporating fluorine anions suggests distinct chemical bonding environments that influence its electrochemical behavior. This material is primarily investigated within the context of advanced energy storage research, where the interplay between lithium mobility and transition-metal redox activity is critical. Its status as a metastable phase makes it a subject of significant interest for understanding phase stability and synthesis pathways in high-performance cathode development.
Key Properties
Cross-validated computational properties for LiMn2O2F3, aggregated across 2 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 LiMn2O2F3. 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 LiMn2O2F3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.63 | 0.0000 | -2.343 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0000 | -2.371 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.324 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -2.347 | — |
| Cmcm (No. 63) | orthorhombic | 0.63 | 0.0289 | -7.042 | 3.46 |
| C2/c (No. 15) | monoclinic | 1.99 | 0.0330 | -7.038 | 3.79 |
| C2 (No. 5) | monoclinic | 0.74 | 0.0386 | -7.032 | 3.78 |
| C2/c (No. 15) | monoclinic | 1.28 | 0.0460 | -7.025 | 3.71 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0551 | -7.016 | 3.47 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0704 | -7.001 | 3.44 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.71 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.00 |
Applications
Where LiMn2O2F3 is used.
Frequently Asked Questions
Common questions about LiMn2O2F3, answered from cross-validated data.
What is LiMn2O2F3?
LiMn2O2F3 is a metastable, semiconducting layered lithium transition-metal oxyfluoride used in advanced materials research for potential battery applications.
What is LiMn2O2F3 used for?
What is the band gap of LiMn2O2F3?
Is LiMn2O2F3 a metal, semiconductor, or insulator?
Is LiMn2O2F3 thermodynamically stable?
What is the crystal structure of LiMn2O2F3?
How many polymorphs of LiMn2O2F3 are known?
What elements does LiMn2O2F3 contain?
Where does the data for LiMn2O2F3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, LiMn2O2F3 stands out due to its mixed-anion chemistry, which differentiates it from standard oxides like LiCoO2 or LiNiO2. While LiMn2O4 is a well-established spinel structure frequently utilized in commercial applications, LiMn2O2F3 offers a distinct structural alternative that explores the impact of fluorine substitution on the stability and electronic properties of the manganese-based framework.
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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