LiCuO2
LiCuO2 is a stable, semiconducting lithium copper oxide used primarily in materials science research for energy storage applications.
About LiCuO2
LiCuO2 is a thermodynamically stable lithium copper oxide that functions as a semiconductor. Its presence on the convex hull indicates a robust structural arrangement, making it a significant subject for researchers investigating lithium-based transition metal oxides. The material is characterized by a high degree of structural diversity, with numerous reported configurations across major databases. This versatility allows it to serve as a model system for understanding ion transport and electronic behavior in complex oxide lattices. It is primarily utilized in experimental studies aimed at developing next-generation electrochemical energy storage systems and advanced battery cathode materials.
Key Properties
Cross-validated computational properties for LiCuO2, 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 LiCuO2. 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 LiCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.63 | 0.0000 | -1.317 | — |
| C2/m (No. 12) | monoclinic | 0.38 | 0.0000 | -5.427 | 4.61 |
| C2/m (No. 12) | monoclinic | 0.37 | 0.0000 | -1.261 | — |
| Pnnm (No. 58) | orthorhombic | 0.32 | 0.0174 | -1.244 | — |
| Pnnm (No. 58) | orthorhombic | 0.51 | 0.0216 | -5.405 | 4.49 |
| Cm (No. 8) | monoclinic | 0.33 | 0.0247 | -5.402 | 3.89 |
| Cm (No. 8) | monoclinic | 0.22 | 0.0257 | -1.235 | — |
| P-1 (No. 2) | triclinic | 0.45 | 0.0368 | -5.390 | 3.71 |
| P1 (No. 1) | triclinic | 0.27 | 0.0375 | -5.389 | 3.71 |
| Cmcm (No. 63) | orthorhombic | 0.16 | 0.0451 | -5.381 | 3.85 |
| Cmcm (No. 63) | orthorhombic | 0.09 | 0.0654 | -1.196 | — |
| R-3m (No. 166) | trigonal | 0.05 | 0.0680 | -5.359 | 4.75 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiCuO2.
Applications
Where LiCuO2 is used.
Frequently Asked Questions
Common questions about LiCuO2, answered from cross-validated data.
What is LiCuO2?
LiCuO2 is a stable, semiconducting lithium copper oxide used primarily in materials science research for energy storage applications.
What is LiCuO2 used for?
What is the band gap of LiCuO2?
Is LiCuO2 a metal, semiconductor, or insulator?
Is LiCuO2 thermodynamically stable?
What is the crystal structure of LiCuO2?
What is the density of LiCuO2?
How many polymorphs of LiCuO2 are known?
How is LiCuO2 synthesized?
What elements does LiCuO2 contain?
Where does the data for LiCuO2 come from?
How It Compares
Within the lithium oxides class.
Within the diverse family of lithium oxides, LiCuO2 occupies a distinct niche compared to widely utilized cathode materials like LiCoO2 or LiMn2O4. While those siblings are foundational to commercial battery technology, LiCuO2 offers a different electronic profile and structural framework, providing researchers with a valuable alternative for exploring non-traditional redox mechanisms and lithium-ion interaction pathways.
Related Compounds
Other Lithium 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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