LiMn2O3F
LiMn2O3F is a semiconducting lithium transition-metal oxyfluoride that is being investigated for its potential utility in high-performance electrochemical energy storage.
About LiMn2O3F
LiMn2O3F is a semiconducting member of the layered lithium transition-metal oxide family. Its structural framework incorporates fluorine, which influences the electronic environment and chemical bonding compared to traditional oxide-only systems.
This compound is considered near-hull, indicating it is a promising candidate for experimental synthesis. Its structural versatility is highlighted by a significant number of reported configurations across various databases, suggesting it is a material of interest for advanced battery research.
Key Properties
Cross-validated computational properties for LiMn2O3F, 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 LiMn2O3F. 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 LiMn2O3F, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.14 | 0.0000 | -2.114 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -2.118 | — |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0000 | -1.925 | — |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.0000 | -2.093 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.135 | — |
| Pnma (No. 62) | orthorhombic | 1.11 | 0.0246 | -7.602 | 3.88 |
| C2/m (No. 12) | monoclinic | 1.05 | 0.0313 | -7.596 | 3.87 |
| C2/c (No. 15) | monoclinic | 0.73 | 0.0320 | -7.595 | 3.86 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0479 | -7.579 | 3.87 |
| Cc (No. 9) | monoclinic | 0.41 | 0.0724 | -7.555 | 3.92 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.0759 | -7.551 | 3.94 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0831 | -7.544 | 3.90 |
Applications
Where LiMn2O3F is used.
Frequently Asked Questions
Common questions about LiMn2O3F, answered from cross-validated data.
What is LiMn2O3F?
LiMn2O3F is a semiconducting lithium transition-metal oxyfluoride that is being investigated for its potential utility in high-performance electrochemical energy storage.
What is LiMn2O3F used for?
What is the band gap of LiMn2O3F?
Is LiMn2O3F a metal, semiconductor, or insulator?
Is LiMn2O3F thermodynamically stable?
What is the crystal structure of LiMn2O3F?
How many polymorphs of LiMn2O3F are known?
What elements does LiMn2O3F contain?
Where does the data for LiMn2O3F come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse group of layered lithium transition-metal oxides, LiMn2O3F occupies a distinct niche by incorporating fluorine into the lattice. While classic materials like LiCoO2 and LiNiO2 rely on pure oxide frameworks for charge transport, the inclusion of fluorine in LiMn2O3F serves to tune the electronic properties, potentially offering different stability profiles compared to the more common LiMn2O4 spinel or Li2MnO3 layered structures.
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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