TaCrO4
TaCrO4 is a thermodynamically stable, semiconducting spinel oxide used primarily in catalytic research and material development.
About TaCrO4
TaCrO4 is a semiconducting oxide that belongs to the spinel class of materials. Its position on the convex hull indicates high thermodynamic stability, making it a reliable candidate for long-term chemical processes where structural integrity is paramount. Its electronic character allows it to participate in redox-active environments, which is essential for its function as a catalyst.
With numerous reported structures across multiple databases, this compound is a well-documented subject in materials science. Its ability to maintain a stable crystalline framework under various conditions positions it as a versatile component in the development of advanced catalytic systems designed for industrial and laboratory applications.
Key Properties
Cross-validated computational properties for TaCrO4, 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 TaCrO4, 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. |
|---|---|---|---|---|---|
| I41md (No. 109) | tetragonal | 2.46 | 0.0000 | -9.831 | 7.54 |
| Cmmm (No. 65) | orthorhombic | 1.09 | 0.0232 | -9.808 | 7.28 |
| Pbcn (No. 60) | orthorhombic | 2.03 | 0.0730 | -9.758 | 7.29 |
| Cmmm (No. 65) | — | — | — | — | — |
| Pbcn (No. 60) | — | — | — | — | — |
| I41md (No. 109) | — | — | — | — | — |
| I41md (No. 109) | Tetragonal | — | — | — | 7.25 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 7.28 |
| I41md (No. 109) | Tetragonal | — | — | — | 7.92 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 7.92 |
| Cmmm (No. 65) | — | — | — | — | — |
| I41md (No. 109) | Tetragonal | — | — | — | 7.49 |
Applications
Where TaCrO4 is used.
Frequently Asked Questions
Common questions about TaCrO4, answered from cross-validated data.
What is TaCrO4?
TaCrO4 is a thermodynamically stable, semiconducting spinel oxide used primarily in catalytic research and material development.
What is TaCrO4 used for?
What is the band gap of TaCrO4?
Is TaCrO4 a metal, semiconductor, or insulator?
Is TaCrO4 thermodynamically stable?
What is the crystal structure of TaCrO4?
What is the density of TaCrO4?
How many polymorphs of TaCrO4 are known?
What elements does TaCrO4 contain?
Where does the data for TaCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse family of spinel and related oxide catalysts, TaCrO4 stands out for its specific thermodynamic stability compared to more common binary oxides like NiO or ZnO. While simple oxides often serve as foundational catalysts, TaCrO4 offers a more complex structural arrangement that distinguishes it from simpler systems like Al2O3, providing unique surface active sites that are distinct from the perovskite-structured members of the class 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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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