FeO3S
FeO3S is a semiconducting iron-based oxysulfide being studied for its potential role as an oxygen-evolution catalyst in electrochemical applications.
About FeO3S
FeO3S is a semiconducting material classified within the group of oxide oxygen-evolution catalysts. Its composition, involving iron, oxygen, and sulfur, positions it as a subject of interest for researchers investigating non-traditional catalytic pathways in electrochemical systems. Due to its position above the thermodynamic hull, this compound is considered metastable, representing a challenging target for synthetic chemistry and materials design. Its electronic character suggests potential utility in specialized catalytic applications where semiconducting behavior is advantageous. Despite its structural rarity, the exploration of such iron-based oxysulfides provides critical insights into the stability and performance limits of oxygen-evolution catalysts.
Key Properties
Cross-validated computational properties for FeO3S, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeO3S. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for FeO3S, 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-3 (No. 148) | trigonal | 2.77 | 0.1051 | -7.138 | 3.52 |
| No. 0 | unknown | — | — | — | 1.34 |
| No. 0 | unknown | — | — | — | 0.62 |
| No. 0 | unknown | — | — | — | 0.80 |
| — | — | — | — | — | 4.61 |
Applications
Where FeO3S is used.
Frequently Asked Questions
Common questions about FeO3S, answered from cross-validated data.
What is FeO3S?
FeO3S is a semiconducting iron-based oxysulfide being studied for its potential role as an oxygen-evolution catalyst in electrochemical applications.
What is FeO3S used for?
What is the band gap of FeO3S?
Is FeO3S a metal, semiconductor, or insulator?
Is FeO3S thermodynamically stable?
What is the crystal structure of FeO3S?
What is the density of FeO3S?
How many polymorphs of FeO3S are known?
What elements does FeO3S contain?
Where does the data for FeO3S come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized battery materials such as LiCoO2 or LiMn2O4, FeO3S exists in a metastable state that distinguishes it from the more robust, commercially established members of the oxide catalyst class like NiO or the perovskite-structured LaMnO3.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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