C2Fe2O6
C2Fe2O6 is a thermodynamically stable, semiconducting iron-based oxide used in oxygen-evolution catalysis.
About C2Fe2O6
C2Fe2O6 is a semiconducting oxide that serves as a specialized material within the class of oxygen-evolution catalysts. Its status on the convex hull confirms its thermodynamic stability, making it a robust candidate for catalytic applications where structural integrity is paramount. The compound has been extensively characterized, with numerous reported structures across major databases, reflecting significant scientific interest in its potential. By leveraging its electronic properties, this iron-based oxide facilitates complex electrochemical processes essential for energy conversion technologies. Its ability to maintain stability while participating in oxygen-evolution reactions positions it as a noteworthy material for researchers focusing on sustainable chemical synthesis and fuel production.
Key Properties
Cross-validated computational properties for C2Fe2O6, 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 C2Fe2O6, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -8.298 | 4.03 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0693 | -7.875 | 3.11 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0712 | -7.873 | 3.05 |
| Cccm (No. 66) | orthorhombic | 0.00 | 0.5481 | -7.396 | 1.94 |
| C2/c (No. 15) | monoclinic | 0.46 | 0.6838 | -7.261 | 2.71 |
| Cccm (No. 66) | orthorhombic | 0.08 | 0.7155 | -7.229 | 2.74 |
| Cc (No. 9) | monoclinic | 1.41 | 1.5177 | -6.781 | 3.37 |
| R-3c (No. 167) | — | — | — | — | — |
| — | — | — | — | — | 3.22 |
| R-3c (No. 167) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
Applications
Where C2Fe2O6 is used.
Frequently Asked Questions
Common questions about C2Fe2O6, answered from cross-validated data.
What is C2Fe2O6?
C2Fe2O6 is a thermodynamically stable, semiconducting iron-based oxide used in oxygen-evolution catalysis.
What is C2Fe2O6 used for?
What is the band gap of C2Fe2O6?
Is C2Fe2O6 a metal, semiconductor, or insulator?
Is C2Fe2O6 thermodynamically stable?
What is the crystal structure of C2Fe2O6?
What is the density of C2Fe2O6?
How many polymorphs of C2Fe2O6 are known?
What elements does C2Fe2O6 contain?
Where does the data for C2Fe2O6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, C2Fe2O6 distinguishes itself from transition metal oxides like NiO and complex perovskites such as BiFeO3 or LaMnO3. While many members of this class rely on lanthanide-based frameworks or simple binary structures, this compound offers a unique iron-carbon-oxygen coordination that provides a distinct alternative to the more common lithium-based cathode materials like LiCoO2 or LiMn2O4.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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