Cr2O6Zr2
Cr2O6Zr2 is a metastable semiconducting oxide catalyst used in specialized chemical research.
About Cr2O6Zr2
Cr2O6Zr2 is a complex semiconducting oxide that belongs to the spinel-related family of materials. Its electronic structure and metastable nature make it an intriguing subject for research into specialized catalytic processes where precise surface reactivity is required. The material is characterized by its distinct arrangement of chromium, zirconium, and oxygen atoms. As a metastable phase, it offers unique pathways for chemical transformation that are often inaccessible to more stable, bulk-like oxide structures.
Key Properties
Cross-validated computational properties for Cr2O6Zr2, 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 Cr2O6Zr2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.56 | 0.0859 | -9.600 | 5.10 |
| R3c (No. 161) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.46 |
Applications
Where Cr2O6Zr2 is used.
Frequently Asked Questions
Common questions about Cr2O6Zr2, answered from cross-validated data.
What is Cr2O6Zr2?
Cr2O6Zr2 is a metastable semiconducting oxide catalyst used in specialized chemical research.
What is Cr2O6Zr2 used for?
What is the band gap of Cr2O6Zr2?
Is Cr2O6Zr2 a metal, semiconductor, or insulator?
Is Cr2O6Zr2 thermodynamically stable?
What is the crystal structure of Cr2O6Zr2?
What is the density of Cr2O6Zr2?
How many polymorphs of Cr2O6Zr2 are known?
What elements does Cr2O6Zr2 contain?
Where does the data for Cr2O6Zr2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse class of spinel and related oxide catalysts, Cr2O6Zr2 occupies a niche position compared to more common, highly stable oxides like MgAl2O4 or simple binary oxides such as ZnO and NiO. While many of its peers are valued for their robust thermodynamic stability in industrial settings, Cr2O6Zr2 is distinguished by its metastable character, which can be leveraged to tune catalytic activity in ways that traditional, highly stable perovskites like LaAlO3 cannot easily replicate.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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