ZnCoO3
ZnCoO3 is a metastable, semiconducting oxide material primarily researched for its potential role as a catalyst in oxygen-evolution reactions.
About ZnCoO3
ZnCoO3 is a semiconducting ternary oxide that functions within the broader class of oxygen-evolution catalysts. As a metastable material, it represents a specialized phase that provides researchers with distinct electronic and structural pathways for facilitating electrochemical reactions at the electrode-electrolyte interface.
Its utility lies in its potential to serve as a functional catalyst in energy conversion systems. By leveraging its semiconducting nature, this compound is studied to understand how transition metal-based oxide frameworks can be tuned to optimize the kinetics of oxygen production during water splitting processes.
Key Properties
Cross-validated computational properties for ZnCoO3, 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 ZnCoO3. 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 ZnCoO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0273 | -1.263 | — |
| C2/c (No. 15) | monoclinic | 0.21 | 0.0561 | -5.974 | 5.53 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0628 | -1.228 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0821 | -5.948 | 5.92 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1127 | -1.178 | — |
| — | — | 0.74 | 0.1236 | -1.212 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1771 | -5.853 | 6.27 |
| — | — | 0.00 | 0.6762 | -0.659 | — |
| — | — | 0.00 | 1.0040 | -0.332 | — |
| R-3 (No. 148) | trigonal | — | — | — | 5.92 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.62 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.89 |
Applications
Where ZnCoO3 is used.
Frequently Asked Questions
Common questions about ZnCoO3, answered from cross-validated data.
What is ZnCoO3?
ZnCoO3 is a metastable, semiconducting oxide material primarily researched for its potential role as a catalyst in oxygen-evolution reactions.
What is ZnCoO3 used for?
What is the band gap of ZnCoO3?
Is ZnCoO3 a metal, semiconductor, or insulator?
Is ZnCoO3 thermodynamically stable?
What is the crystal structure of ZnCoO3?
What is the density of ZnCoO3?
How many polymorphs of ZnCoO3 are known?
What elements does ZnCoO3 contain?
Where does the data for ZnCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, ZnCoO3 occupies a niche position compared to more conventional materials like LiCoO2 or LaMnO3. While many of its siblings are highly stable, well-characterized perovskites or layered oxides, ZnCoO3 is distinguished by its metastable nature, making it a subject of interest for fundamental studies on structural phase stability and catalytic activity in non-equilibrium states.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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