Li2CoO2F
Li2CoO2F is a semiconducting oxyfluoride material being researched for its potential as a high-performance cathode component in lithium-ion batteries.
About Li2CoO2F
Li2CoO2F belongs to the class of layered lithium transition-metal oxides, distinguished by the incorporation of fluorine into the anionic framework. This semiconducting material is characterized by its near-hull thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and structural investigation.
As a member of the oxyfluoride family, this compound is of significant interest for next-generation energy storage applications. Its structural configuration allows for unique lithium-ion transport pathways, making it a subject of ongoing research into high-capacity cathode materials for rechargeable batteries.
Key Properties
Cross-validated computational properties for Li2CoO2F, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2CoO2F. 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 Li2CoO2F, 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. |
|---|---|---|---|---|---|
| — | — | 2.62 | 0.0000 | -2.178 | — |
| P-3m1 (No. 164) | trigonal | 0.68 | 0.0023 | -6.010 | 4.20 |
| P-3m1 (No. 164) | trigonal | 1.12 | 0.0281 | -2.167 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.20 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.35 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.30 |
Applications
Where Li2CoO2F is used.
Frequently Asked Questions
Common questions about Li2CoO2F, answered from cross-validated data.
What is Li2CoO2F?
Li2CoO2F is a semiconducting oxyfluoride material being researched for its potential as a high-performance cathode component in lithium-ion batteries.
What is Li2CoO2F used for?
What is the band gap of Li2CoO2F?
Is Li2CoO2F a metal, semiconductor, or insulator?
Is Li2CoO2F thermodynamically stable?
What is the crystal structure of Li2CoO2F?
What is the density of Li2CoO2F?
How many polymorphs of Li2CoO2F are known?
What elements does Li2CoO2F contain?
Where does the data for Li2CoO2F come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2CoO2F serves as a functional bridge between traditional oxides like LiCoO2 and more complex oxyfluoride systems. While LiCoO2 is the industry standard for cathode materials, the addition of fluorine in Li2CoO2F modifies the electronic environment and structural stability, offering a distinct alternative to the manganese-rich members of the class such as LiMn2O4 or Li2MnO3.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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