ZnNiO2
ZnNiO2 is a stable semiconducting oxide material primarily investigated for its potential as an oxygen-evolution catalyst in electrochemical applications.
About ZnNiO2
ZnNiO2 is a thermodynamically stable oxide that functions as a semiconducting material. Its unique electronic structure makes it a candidate for catalytic processes, particularly in the context of oxygen-evolution reactions where efficient charge transfer is essential for performance.
As a member of the transition metal oxide family, this compound benefits from a robust structural framework. Its stability on the convex hull suggests a reliable material profile, making it a subject of interest for researchers looking to optimize catalytic activity in energy storage and conversion devices.
Key Properties
Cross-validated computational properties for ZnNiO2, 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 ZnNiO2. 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 ZnNiO2, 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-3m (No. 166) | trigonal | 0.00 | 0.0833 | -5.655 | 6.64 |
| R-3m (No. 166) | trigonal | 0.32 | 0.1303 | -1.068 | — |
| C2/m (No. 12) | monoclinic | 0.65 | 0.2108 | -5.528 | 5.43 |
| P-1 (No. 2) | triclinic | 0.65 | 0.2536 | -5.485 | 5.67 |
| P-1 (No. 2) | triclinic | 0.98 | 0.2795 | -5.459 | 5.28 |
| — | — | 0.52 | 0.4789 | -0.966 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.51 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.81 |
| R-3m (No. 166) | trigonal | — | — | — | 7.06 |
| P-1 (No. 2) | triclinic | — | — | — | 6.12 |
| P-1 (No. 2) | triclinic | — | — | — | 2.99 |
| R-3m (No. 166) | trigonal | — | — | — | 6.64 |
Applications
Where ZnNiO2 is used.
Frequently Asked Questions
Common questions about ZnNiO2, answered from cross-validated data.
What is ZnNiO2?
ZnNiO2 is a stable semiconducting oxide material primarily investigated for its potential as an oxygen-evolution catalyst in electrochemical applications.
What is ZnNiO2 used for?
What is the band gap of ZnNiO2?
Is ZnNiO2 a metal, semiconductor, or insulator?
Is ZnNiO2 thermodynamically stable?
What is the crystal structure of ZnNiO2?
What is the density of ZnNiO2?
How many polymorphs of ZnNiO2 are known?
What elements does ZnNiO2 contain?
Where does the data for ZnNiO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxygen-evolution catalysts, ZnNiO2 occupies a distinct niche compared to well-known materials like NiO or LiCoO2. While many of its siblings, such as LaNiO3 or LaMnO3, are widely utilized for their perovskite-based properties, ZnNiO2 offers a different structural arrangement that provides a unique alternative for tuning catalytic surface reactivity.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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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