Li2CoOF3
Li2CoOF3 is a metastable, semiconducting oxyfluoride material studied for its potential applications in advanced electrochemical energy storage.
About Li2CoOF3
Li2CoOF3 is a complex layered lithium transition-metal oxyfluoride that exhibits semiconducting behavior. As a metastable phase, it represents a specialized member of the broader family of lithium-based oxides, offering distinct coordination environments due to the presence of both oxygen and fluorine anions.
This compound is of significant interest in materials research for its potential role in advanced electrochemical systems. Its unique structural configuration, characterized by the integration of fluorine into the oxide lattice, makes it a subject of study for those investigating alternative cathode materials for next-generation batteries.
Key Properties
Cross-validated computational properties for Li2CoOF3, 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 Li2CoOF3, 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/m (No. 12) | monoclinic | 0.70 | 0.0456 | -5.586 | 3.26 |
| P41 (No. 76) | tetragonal | 1.03 | 0.0490 | -5.583 | 3.25 |
| Cc (No. 9) | monoclinic | 1.19 | 0.0768 | -5.555 | 3.20 |
| P1 (No. 1) | triclinic | 0.33 | 0.0872 | -5.544 | 3.21 |
| C2 (No. 5) | monoclinic | 0.96 | 0.1197 | -5.512 | 3.25 |
| P41 (No. 76) | — | — | — | — | — |
| Cc (No. 9) | — | — | — | — | — |
| P41 (No. 76) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.49 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.53 |
| P41 (No. 76) | Tetragonal | — | — | — | 3.25 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.26 |
Applications
Where Li2CoOF3 is used.
Frequently Asked Questions
Common questions about Li2CoOF3, answered from cross-validated data.
What is Li2CoOF3?
Li2CoOF3 is a metastable, semiconducting oxyfluoride material studied for its potential applications in advanced electrochemical energy storage.
What is Li2CoOF3 used for?
What is the band gap of Li2CoOF3?
Is Li2CoOF3 a metal, semiconductor, or insulator?
Is Li2CoOF3 thermodynamically stable?
What is the crystal structure of Li2CoOF3?
What is the density of Li2CoOF3?
How many polymorphs of Li2CoOF3 are known?
What elements does Li2CoOF3 contain?
Where does the data for Li2CoOF3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
While classic materials like LiCoO2 serve as the industry standard for stable, high-performance cathodes, Li2CoOF3 occupies a more niche, experimental position within the layered lithium transition-metal oxide class. Unlike the highly stable and widely utilized LiCoO2 or the spinel-structured LiMn2O4, this oxyfluoride is inherently metastable, reflecting the complex synthetic challenges and structural variety found in advanced lithium-ion battery research.
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).
- mpaloe — Data from mpaloe.
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