BaCr2O4
BaCr2O4 is a thermodynamically stable, semiconducting ternary oxide utilized in catalytic research.
About BaCr2O4
BaCr2O4 is a complex oxide that occupies a stable position on the thermodynamic convex hull, marking it as a robust candidate for material research. As a semiconducting member of the spinel oxide catalyst family, it offers unique electronic properties that facilitate charge transfer processes in chemical environments.
This material is primarily investigated for its catalytic potential, where its stable crystal structure provides a reliable framework for surface-mediated reactions. Its electronic character makes it particularly interesting for applications requiring moderate conductivity and chemical durability under operational conditions.
Key Properties
Cross-validated computational properties for BaCr2O4, aggregated across 2 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 BaCr2O4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.24 | 0.0000 | -8.463 | 5.30 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.09 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.60 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.34 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCr2O4.
Applications
Where BaCr2O4 is used.
Frequently Asked Questions
Common questions about BaCr2O4, answered from cross-validated data.
What is BaCr2O4?
BaCr2O4 is a thermodynamically stable, semiconducting ternary oxide utilized in catalytic research.
What is BaCr2O4 used for?
What is the band gap of BaCr2O4?
Is BaCr2O4 a metal, semiconductor, or insulator?
Is BaCr2O4 thermodynamically stable?
What is the crystal structure of BaCr2O4?
What is the density of BaCr2O4?
How many polymorphs of BaCr2O4 are known?
How is BaCr2O4 synthesized?
What elements does BaCr2O4 contain?
Where does the data for BaCr2O4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel and related oxide catalysts, BaCr2O4 distinguishes itself from simpler binary oxides like NiO or ZnO by its complex ternary structure. While materials like MgAl2O4 are often utilized for their structural stability as supports, BaCr2O4 provides a more specialized electronic environment that bridges the gap between basic insulators and the highly active, complex perovskite-type oxides such as LaMnO3.
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.
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