Li2CoO3
Li2CoO3 is a stable, semiconducting layered oxide of lithium and cobalt used in materials science research for battery development.
About Li2CoO3
Li2CoO3 belongs to the class of layered lithium transition-metal oxides, a group of materials critical for energy storage technologies. As a semiconducting compound that sits on the convex hull, it exhibits significant thermodynamic stability, making it a subject of interest for structural studies and electrochemical research.
With numerous reported structures across major databases, this compound serves as a key reference point for understanding ion mobility and structural evolution in lithium-rich systems. Its unique arrangement of lithium, cobalt, and oxygen atoms provides a framework for investigating the complex behavior of transition metals in oxide lattices.
Key Properties
Cross-validated computational properties for Li2CoO3, 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 Li2CoO3. 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 Li2CoO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.18 | 0.0000 | -1.695 | — |
| C2/m (No. 12) | monoclinic | 0.27 | 0.0000 | -6.076 | 4.24 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -1.782 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -1.782 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0269 | -1.755 | — |
| P-1 (No. 2) | triclinic | 0.77 | 0.0300 | -6.046 | 3.91 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0364 | -1.745 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0390 | -1.743 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0396 | -1.742 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0657 | -1.716 | — |
| P1 (No. 1) | triclinic | 0.39 | 0.0667 | -6.010 | 3.86 |
| P-1 (No. 2) | triclinic | 0.67 | 0.0689 | -6.007 | 3.81 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2CoO3.
Applications
Where Li2CoO3 is used.
Frequently Asked Questions
Common questions about Li2CoO3, answered from cross-validated data.
What is Li2CoO3?
Li2CoO3 is a stable, semiconducting layered oxide of lithium and cobalt used in materials science research for battery development.
What is Li2CoO3 used for?
What is the band gap of Li2CoO3?
Is Li2CoO3 a metal, semiconductor, or insulator?
Is Li2CoO3 thermodynamically stable?
What is the crystal structure of Li2CoO3?
What is the density of Li2CoO3?
How many polymorphs of Li2CoO3 are known?
How is Li2CoO3 synthesized?
What elements does Li2CoO3 contain?
Where does the data for Li2CoO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the family of layered lithium transition-metal oxides, Li2CoO3 shares structural motifs with well-known battery cathode materials like LiCoO2 and Li2MnO3. While LiCoO2 is the industry standard for high-energy density applications, Li2CoO3 offers a distinct stoichiometry that allows researchers to probe the limits of lithium content and cobalt oxidation states compared to its more common siblings.
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)
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