CoO2
Cobalt dioxide · Cobalt(IV) oxide
CoO2 is a stable, semiconducting cobalt oxide used primarily as a research-grade material for developing high-capacity conversion-type battery anodes.
About Cobalt dioxide
Cobalt dioxide is a semiconducting transition metal oxide that occupies a stable position on the thermodynamic convex hull. As a member of the conversion oxide anode class, it is characterized by its ability to undergo reversible electrochemical reactions, making it a subject of significant interest for advanced battery technologies. Its structural versatility is highlighted by a vast array of reported configurations across multiple databases. The material's electronic properties and inherent stability make it a compelling candidate for research into high-capacity electrode materials. By leveraging the redox activity of cobalt, this compound serves as a critical model for understanding the mechanisms of conversion-based energy storage systems.
Key Properties
Cross-validated computational properties for Cobalt dioxide, aggregated across 5 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 CoO2. 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 CoO2, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 0.59 | 0.0000 | -6.749 | 4.85 |
| Aem2 (No. 39) | orthorhombic | 1.13 | 0.0058 | -6.743 | 4.09 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0067 | -6.742 | 2.70 |
| P-1 (No. 2) | triclinic | 0.84 | 0.0125 | -6.736 | 4.47 |
| C2/m (No. 12) | monoclinic | 1.25 | 0.0142 | -6.735 | 4.47 |
| Pnma (No. 62) | orthorhombic | 0.01 | 0.0253 | -6.724 | 5.11 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0259 | -6.723 | 4.49 |
| I41/amd (No. 141) | tetragonal | 0.94 | 0.0573 | -6.692 | 4.76 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0678 | -6.681 | 5.18 |
| C2/c (No. 15) | monoclinic | 1.03 | 0.0732 | -6.676 | 2.92 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0834 | -6.665 | 4.67 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0887 | -6.660 | 4.96 |
Applications
Where Cobalt dioxide is used.
Frequently Asked Questions
Common questions about Cobalt dioxide, answered from cross-validated data.
What is CoO2?
CoO2 is a stable, semiconducting cobalt oxide used primarily as a research-grade material for developing high-capacity conversion-type battery anodes.
What is CoO2 used for?
What is the band gap of CoO2?
Is CoO2 a metal, semiconductor, or insulator?
Is CoO2 thermodynamically stable?
What is the crystal structure of CoO2?
What is the density of CoO2?
How many polymorphs of CoO2 are known?
What elements does CoO2 contain?
Where does the data for CoO2 come from?
How It Compares
Within the conversion oxide anodes class.
Within the diverse family of conversion oxide anodes, CoO2 stands out for its high oxidation state compared to more common siblings like CoO and Co3O4. While materials such as Fe2O3 and MnO2 are frequently studied for their abundance and cost-effectiveness, CoO2 offers a distinct structural framework that provides unique pathways for lithium or sodium ion interaction, positioning it as a specialized alternative to traditional binary oxides like SnO2 or CuO.
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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