Zn2NiO3
Zn2NiO3 is a semiconducting ternary oxide being studied for its potential application in electrochemical oxygen-evolution catalysis.
About Zn2NiO3
Zn2NiO3 is a semiconducting ternary oxide belonging to the class of oxygen-evolution catalysts. Its structural composition involves a specific arrangement of zinc, nickel, and oxygen atoms, which has been documented across multiple crystallographic databases despite its metastable nature.
Because it exists above the thermodynamic hull, Zn2NiO3 represents a challenging material system for synthesis and characterization. Its potential utility lies in its electronic properties, which are being explored to understand how transition metal oxides facilitate the complex surface reactions required for efficient electrochemical water splitting.
Key Properties
Cross-validated computational properties for Zn2NiO3, 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.
Reported Structures
Lowest-energy structures reported for Zn2NiO3, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 1.19 | 0.1081 | -5.349 | 6.61 |
| Immm (No. 71) | — | — | — | — | — |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.89 |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.61 |
| Immm (No. 71) | Orthorhombic | — | — | — | 7.08 |
Applications
Where Zn2NiO3 is used.
Frequently Asked Questions
Common questions about Zn2NiO3, answered from cross-validated data.
What is Zn2NiO3?
Zn2NiO3 is a semiconducting ternary oxide being studied for its potential application in electrochemical oxygen-evolution catalysis.
What is Zn2NiO3 used for?
What is the band gap of Zn2NiO3?
Is Zn2NiO3 a metal, semiconductor, or insulator?
Is Zn2NiO3 thermodynamically stable?
What is the crystal structure of Zn2NiO3?
What is the density of Zn2NiO3?
How many polymorphs of Zn2NiO3 are known?
What elements does Zn2NiO3 contain?
Where does the data for Zn2NiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Zn2NiO3 occupies a distinct position compared to more stable, widely utilized materials like NiO or the layered perovskite LaNiO3. While compounds such as LiCoO2 and LaMnO3 are well-established for their robust performance in energy storage and catalytic applications, Zn2NiO3 remains a subject of fundamental research due to its relative instability, highlighting the ongoing effort to discover new catalytic phases beyond traditional binary and simple perovskite systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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