Ca2CuO3
Ca2CuO3 is a metallic, near-stable oxide catalyst used in advanced chemical synthesis research.
About Ca2CuO3
Ca2CuO3 is a metallic oxide that sits near the thermodynamic hull, indicating high potential for experimental synthesis and practical utility. As a member of the broader oxide catalyst family, its electronic character allows for unique charge transfer properties essential for surface-mediated reactions.
This compound is primarily investigated for its catalytic potential in industrial chemical processes. Its structural arrangement and metallic nature make it a compelling candidate for researchers seeking to optimize reactivity in complex oxidation cycles.
Key Properties
Cross-validated computational properties for Ca2CuO3, 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 Ca2CuO3, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.00 | 0.0018 | -6.354 | 4.25 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.3067 | -6.049 | 3.13 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.14 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.31 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.24 |
| Immm (No. 71) | — | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2CuO3.
Applications
Where Ca2CuO3 is used.
Frequently Asked Questions
Common questions about Ca2CuO3, answered from cross-validated data.
What is Ca2CuO3?
Ca2CuO3 is a metallic, near-stable oxide catalyst used in advanced chemical synthesis research.
What is Ca2CuO3 used for?
What is the band gap of Ca2CuO3?
Is Ca2CuO3 a metal, semiconductor, or insulator?
Is Ca2CuO3 thermodynamically stable?
What is the crystal structure of Ca2CuO3?
What is the density of Ca2CuO3?
How many polymorphs of Ca2CuO3 are known?
How is Ca2CuO3 synthesized?
What elements does Ca2CuO3 contain?
Where does the data for Ca2CuO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the insulating binary oxides in its class such as ZnO or Al2O3, Ca2CuO3 exhibits metallic behavior, placing it in a distinct electronic category from the traditional spinel structures like MgAl2O4. While it shares the oxide framework common to LaMnO3 and LaNiO3, its specific stoichiometry offers a different structural landscape for catalytic active sites compared to these more complex perovskite-related materials.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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