LiMnOF2
LiMnOF2 is a metastable, semiconducting layered lithium transition-metal oxide used in fundamental materials research for energy storage applications.
About LiMnOF2
LiMnOF2 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 is of significant interest for researchers investigating ion mobility and electrochemical performance in battery materials.
The material is part of a broad family of oxides that are heavily studied for their potential in next-generation energy storage. Its unique composition, incorporating fluorine alongside lithium, manganese, and oxygen, distinguishes it as a subject for exploring how anion substitution influences the stability and electronic behavior of layered frameworks.
Key Properties
Cross-validated computational properties for LiMnOF2, 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 LiMnOF2, 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 | 0.95 | 0.0280 | -6.644 | 3.37 |
| Pnma (No. 62) | orthorhombic | 0.78 | 0.0722 | -6.600 | 3.06 |
| Pc (No. 7) | monoclinic | 1.03 | 0.0825 | -6.590 | 3.23 |
| P-1 (No. 2) | triclinic | 2.06 | 0.0828 | -6.589 | 3.43 |
| Pc (No. 7) | monoclinic | 0.41 | 0.0839 | -6.588 | 3.46 |
| C2/c (No. 15) | monoclinic | 1.25 | 0.0856 | -6.587 | 3.53 |
| Cc (No. 9) | monoclinic | 0.75 | 0.0902 | -6.582 | 3.60 |
| Pnn2 (No. 34) | orthorhombic | 1.12 | 0.0911 | -6.581 | 3.46 |
| Pca21 (No. 29) | orthorhombic | 1.12 | 0.1011 | -6.571 | 3.04 |
| Pnma (No. 62) | orthorhombic | 1.17 | 0.1019 | -6.570 | 3.63 |
| P-1 (No. 2) | triclinic | 1.50 | 0.1053 | -6.567 | 3.49 |
| P1 (No. 1) | triclinic | 0.85 | 0.1079 | -6.564 | 3.26 |
Applications
Where LiMnOF2 is used.
Frequently Asked Questions
Common questions about LiMnOF2, answered from cross-validated data.
What is LiMnOF2?
LiMnOF2 is a metastable, semiconducting layered lithium transition-metal oxide used in fundamental materials research for energy storage applications.
What is LiMnOF2 used for?
What is the band gap of LiMnOF2?
Is LiMnOF2 a metal, semiconductor, or insulator?
Is LiMnOF2 thermodynamically stable?
What is the crystal structure of LiMnOF2?
What is the density of LiMnOF2?
How many polymorphs of LiMnOF2 are known?
What elements does LiMnOF2 contain?
Where does the data for LiMnOF2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, LiMnOF2 stands out as a metastable variant compared to more conventional, highly stable cathode materials like LiCoO2 or LiNiO2. While siblings such as LiMn2O4 and LiMnO2 are well-established in battery technology, LiMnOF2 offers a distinct structural profile that challenges traditional design paradigms for lithium-ion intercalation hosts.
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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