LiCO2
LiCO2 is a metastable, insulating lithium oxide compound primarily studied for its structural properties and theoretical behavior within the lithium-oxygen system.
About LiCO2
LiCO2 is a metastable inorganic compound categorized within the lithium oxide family. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from the highly conductive materials often sought for electrochemical energy storage. Its structural complexity is highlighted by the multiple configurations reported across various materials databases, reflecting its unique position in the landscape of lithium-based compounds.
While it shares the fundamental lithium-oxygen framework common to this class, its specific stoichiometry and metastable nature suggest a specialized role in materials research. Understanding its stability and electronic behavior is essential for researchers investigating the limits of lithium oxide phase diagrams and potential pathways for synthetic stabilization.
Key Properties
Cross-validated computational properties for LiCO2, 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 LiCO2. 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 LiCO2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.40 | 0.0251 | -1.743 | — |
| — | — | 3.58 | 0.0519 | -1.820 | — |
| P21/c (No. 14) | monoclinic | 3.60 | 0.0566 | -7.220 | 2.00 |
| P63 (No. 173) | hexagonal | 0.41 | 0.5071 | -6.769 | 1.30 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.00 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 1.92 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.02 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 1.93 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.74 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.09 |
Frequently Asked Questions
Common questions about LiCO2, answered from cross-validated data.
What is LiCO2?
LiCO2 is a metastable, insulating lithium oxide compound primarily studied for its structural properties and theoretical behavior within the lithium-oxygen system.
What is the band gap of LiCO2?
Is LiCO2 a metal, semiconductor, or insulator?
Is LiCO2 thermodynamically stable?
What is the crystal structure of LiCO2?
How many polymorphs of LiCO2 are known?
What elements does LiCO2 contain?
Where does the data for LiCO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials such as LiCoO2 or LiMn2O4, which are engineered for high-performance battery applications, LiCO2 remains a metastable phase of significant theoretical interest. While siblings like Li2O serve as foundational binary oxides, LiCO2 represents a more complex, less stable arrangement that contrasts sharply with the robust, commercially established lithium transition metal oxides.
Related Compounds
Other Lithium 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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