Ca3Mn2O7
Ca3Mn2O7 is a semiconducting oxide material studied for its potential role in catalyzing the oxygen evolution reaction.
About Ca3Mn2O7
Ca3Mn2O7 is a complex oxide belonging to the class of oxygen-evolution catalysts. As a semiconducting material that sits near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and structural characterization in electrochemical research.
Its significance lies in its layered structural motifs, which are of great interest for modulating catalytic activity. By leveraging its electronic properties, researchers aim to optimize the oxygen evolution reaction, a critical bottleneck in sustainable energy conversion technologies.
Key Properties
Cross-validated computational properties for Ca3Mn2O7, aggregated across 4 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 Ca3Mn2O7, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.41 | 0.0166 | -7.562 | 4.26 |
| Cmcm (No. 63) | orthorhombic | 0.23 | 0.0262 | -7.552 | 4.06 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0573 | -7.521 | 4.09 |
| P21 (No. 4) | monoclinic | 0.00 | 0.2004 | -7.378 | 3.52 |
| Cmcm (No. 63) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.26 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.40 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca3Mn2O7.
Applications
Where Ca3Mn2O7 is used.
Frequently Asked Questions
Common questions about Ca3Mn2O7, answered from cross-validated data.
What is Ca3Mn2O7?
Ca3Mn2O7 is a semiconducting oxide material studied for its potential role in catalyzing the oxygen evolution reaction.
What is Ca3Mn2O7 used for?
What is the band gap of Ca3Mn2O7?
Is Ca3Mn2O7 a metal, semiconductor, or insulator?
Is Ca3Mn2O7 thermodynamically stable?
What is the crystal structure of Ca3Mn2O7?
What is the density of Ca3Mn2O7?
How many polymorphs of Ca3Mn2O7 are known?
How is Ca3Mn2O7 synthesized?
What elements does Ca3Mn2O7 contain?
Where does the data for Ca3Mn2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Ca3Mn2O7 offers a distinct structural alternative to the more common perovskite-based oxides like LaMnO3 or the layered lithium-intercalation materials such as LiCoO2 and LiNiO2. While many members of this class are optimized for battery electrodes, this compound is specifically evaluated for its catalytic surface behavior, positioning it as a specialized candidate for water-splitting applications.
Related Compounds
Other Oxide Oxygen-Evolution 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.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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