LiMn2OF3
LiMn2OF3 is a metastable, semiconducting layered lithium transition-metal oxide that incorporates fluorine into its crystalline structure.
About LiMn2OF3
LiMn2OF3 is a complex layered lithium transition-metal oxide incorporating fluorine into its anionic framework. As a semiconducting material, it represents an intriguing variation within the broader family of lithium-based battery materials, characterized by its metastable nature. Its unique chemical composition suggests potential for specialized electrochemical applications where structural tuning via anion substitution is desired. The material has been the subject of significant structural investigation, as evidenced by the multiple reported configurations found in research databases. This level of structural diversity highlights its complexity and the ongoing interest in understanding how its specific atomic arrangement influences its electronic and stability profiles.
Key Properties
Cross-validated computational properties for LiMn2OF3, 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.
Reported Structures
Lowest-energy structures reported for LiMn2OF3, 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 | 2.17 | 0.0679 | -7.106 | 3.52 |
| R3m (No. 160) | trigonal | 2.00 | 0.0760 | -7.098 | 3.53 |
| P-3m1 (No. 164) | trigonal | 1.86 | 0.0766 | -7.097 | 3.51 |
| Pnma (No. 62) | orthorhombic | 1.89 | 0.0817 | -7.092 | 3.61 |
| Imm2 (No. 44) | orthorhombic | 1.43 | 0.0878 | -7.086 | 3.53 |
| C2/m (No. 12) | monoclinic | 1.61 | 0.0949 | -7.079 | 3.56 |
| Pnma (No. 62) | orthorhombic | 1.73 | 0.0963 | -7.078 | 3.55 |
| P43 (No. 78) | tetragonal | 1.37 | 0.1022 | -7.072 | 3.56 |
| Pnma (No. 62) | orthorhombic | 2.14 | 0.1027 | -7.071 | 3.48 |
| R-3m (No. 166) | trigonal | 1.84 | 0.1036 | -7.070 | 3.48 |
| P-3m1 (No. 164) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where LiMn2OF3 is used.
Frequently Asked Questions
Common questions about LiMn2OF3, answered from cross-validated data.
What is LiMn2OF3?
LiMn2OF3 is a metastable, semiconducting layered lithium transition-metal oxide that incorporates fluorine into its crystalline structure.
What is LiMn2OF3 used for?
What is the band gap of LiMn2OF3?
Is LiMn2OF3 a metal, semiconductor, or insulator?
Is LiMn2OF3 thermodynamically stable?
What is the crystal structure of LiMn2OF3?
What is the density of LiMn2OF3?
How many polymorphs of LiMn2OF3 are known?
What elements does LiMn2OF3 contain?
Where does the data for LiMn2OF3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, LiMn2OF3 occupies a distinct niche compared to more conventional materials like LiMn2O4 or LiCoO2. While many of its siblings are primarily oxide-based, the inclusion of fluorine in LiMn2OF3 differentiates its bonding environment and thermodynamic stability from the standard oxide frameworks found in LiNiO2 or Li2MnO3, potentially offering different pathways for ion mobility and structural resilience.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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