ZnNiO2
This material is a mixed metal oxide containing zinc and nickel. It is primarily investigated for its potential as a functional component in advanced electrochemical and catalytic systems.
Overview
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.
0.14–0.98 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
3 databases, 15 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 0.00 | 0.0000 | -5.889 | 6.62 |
| I41/amd (No. 141) | tetragonal | 0.14 | 0.0056 | -5.883 | 6.60 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0121 | -5.877 | 6.62 |
| P1 (No. 1) | triclinic | 0.00 | 0.0302 | -5.859 | 6.29 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0536 | -5.836 | 6.33 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0549 | -5.834 | 6.24 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0833 | -5.655 | 6.64 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0834 | -5.875 | 5.95 |
| R3m (No. 160) | trigonal | 0.00 | 0.1015 | -5.788 | 6.27 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1207 | -5.768 | 6.87 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1310 | -5.758 | 6.31 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1366 | -5.752 | 6.21 |
Uses
Applications
Where ZnNiO2 is used.
Electrochemical sensorsCatalysis researchBattery electrode material development
Reference
Frequently Asked Questions
Common questions about ZnNiO2, answered from cross-validated data.
What is ZnNiO2?
This material is a mixed metal oxide containing zinc and nickel. It is primarily investigated for its potential as a functional component in advanced electrochemical and catalytic systems.
More questions
What is ZnNiO2 used for?
ZnNiO2 is used in electrochemical sensors, catalysis research, and battery electrode material development.
What is the band gap of ZnNiO2?
ZnNiO2 has a DFT-computed band gap of 0.14–0.98 eV across 33 reported structures.
Is ZnNiO2 a metal, semiconductor, or insulator?
With a band gap up to 0.98 eV it is a semiconductor.
Is ZnNiO2 thermodynamically stable?
Yes — ZnNiO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZnNiO2?
The lowest-energy reported polymorph of ZnNiO2 is tetragonal symmetry, space group I41/a (No. 88).
What is the density of ZnNiO2?
The computed density of the ground-state structure of ZnNiO2 is 6.62 g/cm³.
How many polymorphs of ZnNiO2 are known?
33 structures of ZnNiO2 are reported across 3 databases, spanning 15 distinct space groups.
What elements does ZnNiO2 contain?
ZnNiO2 contains Ni, O, and Zn (3 elements).
Where does the data for ZnNiO2 come from?
ZnNiO2 data is cross-referenced from materials_project, mpaloe.
Explore
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).
- mpaloe — Data from mpaloe.
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