B2Fe6O10
B2Fe6O10 is a stable, semiconducting iron-boron oxide designed for use in oxygen-evolution catalytic applications.
About B2Fe6O10
B2Fe6O10 is a semiconducting iron-based oxide that occupies a stable position on the thermodynamic convex hull. Its unique structural arrangement, supported by multiple reported configurations, makes it a subject of interest for electrochemical processes involving oxygen evolution.
As an oxide oxygen-evolution catalyst, this compound leverages its electronic properties to facilitate complex surface reactions. Its stability suggests potential for long-term performance in catalytic environments where structural integrity under operational stress is paramount.
Key Properties
Cross-validated computational properties for B2Fe6O10, 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 B2Fe6O10, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 1.02 | 0.0000 | -8.280 | 4.83 |
| P2/m (No. 10) | monoclinic | 0.02 | 0.0024 | -8.278 | 4.83 |
| Pnma (No. 62) | orthorhombic | 0.51 | 0.0289 | -8.251 | 4.73 |
| — | — | — | — | — | 4.59 |
| — | — | — | — | — | 4.59 |
| — | — | — | — | — | 4.59 |
| — | — | — | — | — | 4.59 |
| — | — | — | — | — | 4.59 |
| P2/m (No. 10) | — | — | — | — | — |
| — | — | — | — | — | 3.42 |
Applications
Where B2Fe6O10 is used.
Frequently Asked Questions
Common questions about B2Fe6O10, answered from cross-validated data.
What is B2Fe6O10?
B2Fe6O10 is a stable, semiconducting iron-boron oxide designed for use in oxygen-evolution catalytic applications.
What is B2Fe6O10 used for?
What is the band gap of B2Fe6O10?
Is B2Fe6O10 a metal, semiconductor, or insulator?
Is B2Fe6O10 thermodynamically stable?
What is the crystal structure of B2Fe6O10?
What is the density of B2Fe6O10?
How many polymorphs of B2Fe6O10 are known?
What elements does B2Fe6O10 contain?
Where does the data for B2Fe6O10 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide oxygen-evolution catalysts, B2Fe6O10 serves as a specialized iron-rich alternative to the more common transition metal oxides like NiO or perovskite-structured materials such as LaMnO3 and BiFeO3. While many class members rely on nickel or cobalt centers, this compound utilizes a distinct boron-iron framework that differentiates its catalytic mechanism and electronic landscape from the standard lithium-based intercalation oxides like LiCoO2.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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