Co2NiO4
Co2NiO4 is a semiconducting mixed-metal oxide used primarily as a catalyst for oxygen-evolution reactions in electrochemical applications.
About Co2NiO4
Co2NiO4 is a semiconducting oxide that functions as a catalyst for oxygen-evolution reactions. As a member of the transition metal oxide family, it is recognized for its ability to facilitate complex electrochemical processes through its specific electronic structure.
This material is characterized as metastable, which influences its synthesis and performance in catalytic environments. Its structural versatility, evidenced by multiple reported configurations, makes it a subject of interest for researchers seeking to optimize efficiency in energy conversion technologies.
Key Properties
Cross-validated computational properties for Co2NiO4, aggregated across 4 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 Co2NiO4. 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 Co2NiO4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -1.121 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0138 | -1.107 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0578 | -6.862 | 5.53 |
| C2/c (No. 15) | monoclinic | 1.74 | 0.0627 | -6.857 | 5.49 |
| — | — | 0.00 | 0.1210 | -1.140 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1887 | -6.731 | 5.91 |
| R-3m (No. 166) | trigonal | 0.00 | 0.3205 | -6.599 | 5.90 |
| Imma (No. 74) | orthorhombic | — | — | — | 5.79 |
| Imma (No. 74) | orthorhombic | — | — | — | 6.06 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.91 |
| Imma (No. 74) | orthorhombic | — | — | — | 6.27 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.15 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Co2NiO4.
Applications
Where Co2NiO4 is used.
Frequently Asked Questions
Common questions about Co2NiO4, answered from cross-validated data.
What is Co2NiO4?
Co2NiO4 is a semiconducting mixed-metal oxide used primarily as a catalyst for oxygen-evolution reactions in electrochemical applications.
What is Co2NiO4 used for?
What is the band gap of Co2NiO4?
Is Co2NiO4 a metal, semiconductor, or insulator?
Is Co2NiO4 thermodynamically stable?
What is the crystal structure of Co2NiO4?
What is the density of Co2NiO4?
How many polymorphs of Co2NiO4 are known?
How is Co2NiO4 synthesized?
What elements does Co2NiO4 contain?
Where does the data for Co2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, Co2NiO4 offers a distinct alternative to more conventional materials like NiO or LiCoO2. While simpler binary oxides like NiO often serve as baseline catalysts, the mixed-metal nature of Co2NiO4 allows for tuned electronic properties that can enhance catalytic activity compared to single-metal counterparts.
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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