Zn2Ni3O8
Zn2Ni3O8 is a metastable semiconducting oxide compound studied for its potential utility in oxygen-evolution catalytic processes.
About Zn2Ni3O8
Zn2Ni3O8 is a complex ternary oxide categorized within the oxygen-evolution catalyst class. As a semiconducting material, it represents a synthetic challenge due to its position above the thermodynamic hull, suggesting it is a metastable phase that requires specific processing conditions to stabilize. Its structural complexity is highlighted by multiple reported configurations across materials databases. This compound is primarily of interest to researchers investigating novel electrocatalytic surfaces for water splitting. By integrating zinc and nickel into an oxide framework, it serves as a platform for studying how transition metal coordination influences catalytic activity in oxygen-evolving environments.
Key Properties
Cross-validated computational properties for Zn2Ni3O8, 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 Zn2Ni3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.72 | 0.1019 | -5.602 | 5.56 |
| P63mc (No. 186) | hexagonal | 0.40 | 0.1203 | -5.584 | 5.48 |
| C2/m (No. 12) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 5.48 |
| P63mc (No. 186) | Hexagonal | — | — | — | 5.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.87 |
| P63mc (No. 186) | Hexagonal | — | — | — | 5.92 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.71 |
Applications
Where Zn2Ni3O8 is used.
Frequently Asked Questions
Common questions about Zn2Ni3O8, answered from cross-validated data.
What is Zn2Ni3O8?
Zn2Ni3O8 is a metastable semiconducting oxide compound studied for its potential utility in oxygen-evolution catalytic processes.
What is Zn2Ni3O8 used for?
What is the band gap of Zn2Ni3O8?
Is Zn2Ni3O8 a metal, semiconductor, or insulator?
Is Zn2Ni3O8 thermodynamically stable?
What is the crystal structure of Zn2Ni3O8?
What is the density of Zn2Ni3O8?
How many polymorphs of Zn2Ni3O8 are known?
What elements does Zn2Ni3O8 contain?
Where does the data for Zn2Ni3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized binary oxide NiO or the layered perovskite-like structures such as LaNiO3 and La2NiO4, Zn2Ni3O8 occupies a more precarious thermodynamic position. While siblings like LiCoO2 and LiMn2O4 are staples in energy storage due to their structural robustness, Zn2Ni3O8 is characterized by its metastable nature, making it a specialized subject for fundamental studies on phase stability rather than a standard commercial catalyst.
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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