ZnO2
Zinc peroxide · Zinc dioxide
Zinc peroxide is a semiconducting inorganic compound that functions as a reactive metal oxide with significant interest in catalytic and chemical research.
About Zinc peroxide
Zinc peroxide is a semiconducting oxide that serves as an intriguing subject within the broader family of spinel-related materials. Its chemical structure and electronic properties make it a focus for researchers investigating oxidative catalysis and surface reactivity in metal-oxygen systems.
Despite being situated above the thermodynamic hull, it remains a significant compound due to its high data richness and the extensive number of reported structural configurations. This complexity drives interest in its potential utility for specialized chemical processes where unstable or metastable phases offer unique reaction pathways.
Key Properties
Cross-validated computational properties for Zinc peroxide, 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 ZnO2. 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 ZnO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.37 | 0.0896 | -1.010 | — |
| Pa-3 (No. 205) | cubic | 2.16 | 0.1355 | -4.777 | 5.31 |
| Pa-3 (No. 205) | cubic | 2.38 | 0.1602 | -0.905 | — |
| P212121 (No. 19) | orthorhombic | 1.28 | 0.1678 | -4.745 | 5.15 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.4592 | -4.453 | 4.69 |
| P21 (No. 4) | monoclinic | 0.00 | 0.4605 | -4.452 | 4.79 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.4669 | -4.446 | 4.99 |
| — | — | 0.00 | 0.5976 | -0.502 | — |
| — | — | 0.00 | 0.6378 | -0.461 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.6451 | -0.420 | — |
| — | — | 0.00 | 0.7281 | -0.371 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.8112 | -4.101 | 3.80 |
Applications
Where Zinc peroxide is used.
Frequently Asked Questions
Common questions about Zinc peroxide, answered from cross-validated data.
What is ZnO2?
Zinc peroxide is a semiconducting inorganic compound that functions as a reactive metal oxide with significant interest in catalytic and chemical research.
What is ZnO2 used for?
What is the band gap of ZnO2?
Is ZnO2 a metal, semiconductor, or insulator?
Is ZnO2 thermodynamically stable?
What is the crystal structure of ZnO2?
What is the density of ZnO2?
How many polymorphs of ZnO2 are known?
What elements does ZnO2 contain?
Where does the data for ZnO2 come from?
How It Compares
Within the wide-bandgap oxide semiconductors class.
Unlike the highly stable and widely utilized MgAl2O4 or the robust ZnO, zinc peroxide is characterized by its metastable nature, placing it in a distinct category compared to more thermodynamically favored oxides like Al2O3 or the perovskite-structured LaMnO3.
Related Compounds
Other Wide-Bandgap Oxide Semiconductors in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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