Cr2O8Zr2
Cr2O8Zr2 is a metastable, semiconducting spinel oxide used in specialized catalytic research.
About Cr2O8Zr2
Cr2O8Zr2 is a complex spinel oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural arrangement within the oxide family, offering distinct surface reactivity profiles that are of significant interest for specialized chemical processes. Its structural complexity is underscored by its presence across multiple crystallographic databases.
This compound serves as a functional material in catalytic research where electronic tuning is required. By leveraging its semiconducting properties, researchers investigate its potential to facilitate redox reactions, positioning it as a niche candidate for catalytic systems that demand specific electronic configurations beyond standard insulating or metallic oxides.
Key Properties
Cross-validated computational properties for Cr2O8Zr2, 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 Cr2O8Zr2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.27 | 0.0621 | -9.201 | 4.95 |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0688 | -9.194 | 4.94 |
| I41/a (No. 88) | — | — | — | — | — |
| P2/c (No. 13) | — | — | — | — | — |
| I41/a (No. 88) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| P2/c (No. 13) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| — | — | — | — | — | 3.27 |
Applications
Where Cr2O8Zr2 is used.
Frequently Asked Questions
Common questions about Cr2O8Zr2, answered from cross-validated data.
What is Cr2O8Zr2?
Cr2O8Zr2 is a metastable, semiconducting spinel oxide used in specialized catalytic research.
What is Cr2O8Zr2 used for?
What is the band gap of Cr2O8Zr2?
Is Cr2O8Zr2 a metal, semiconductor, or insulator?
Is Cr2O8Zr2 thermodynamically stable?
What is the crystal structure of Cr2O8Zr2?
What is the density of Cr2O8Zr2?
How many polymorphs of Cr2O8Zr2 are known?
What elements does Cr2O8Zr2 contain?
Where does the data for Cr2O8Zr2 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the simple binary oxides like ZnO and NiO, Cr2O8Zr2 exists in a metastable state that challenges traditional synthesis routes. While perovskite-structured siblings like LaMnO3 or LaAlO3 are often favored for their structural robustness in high-temperature catalysis, Cr2O8Zr2 provides a different coordination environment that may offer superior activity for specific surface-sensitive reactions.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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