FeClO
FeClO is a stable, semiconducting oxyhalide material utilized in the development of efficient oxygen-evolution catalysts for electrochemical applications.
About FeClO
FeClO is a semiconducting transition metal oxyhalide that functions as a specialized oxide-based oxygen-evolution catalyst. Its position on the thermodynamic convex hull highlights its structural robustness, making it a reliable candidate for electrochemical research where long-term stability is critical. The material is characterized by a well-documented structural profile, supported by multiple entries across major materials databases. Its electronic nature allows for efficient charge transfer, which is essential for facilitating the complex multi-electron processes involved in water splitting and related catalytic reactions. By integrating iron into an oxyhalide framework, this compound offers a unique electronic environment that differs from traditional pure-oxide catalysts.
Key Properties
Cross-validated computational properties for FeClO, 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 FeClO. 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 FeClO, 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. |
|---|---|---|---|---|---|
| — | — | 1.55 | 0.0000 | -1.438 | — |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0991 | -1.015 | — |
| — | — | 1.61 | 0.1056 | -1.333 | — |
| Pmmn (No. 59) | orthorhombic | 1.91 | 0.1784 | -6.377 | 3.46 |
| — | — | 1.04 | 0.3543 | -1.084 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.31 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.62 |
| P-1 (No. 2) | triclinic | — | — | — | 3.47 |
| P-1 (No. 2) | triclinic | — | — | — | 4.71 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.46 |
| Pm (No. 6) | monoclinic | — | — | — | 4.71 |
| Pm (No. 6) | monoclinic | — | — | — | 3.93 |
Applications
Where FeClO is used.
Frequently Asked Questions
Common questions about FeClO, answered from cross-validated data.
What is FeClO?
FeClO is a stable, semiconducting oxyhalide material utilized in the development of efficient oxygen-evolution catalysts for electrochemical applications.
What is FeClO used for?
What is the band gap of FeClO?
Is FeClO a metal, semiconductor, or insulator?
Is FeClO thermodynamically stable?
What is the crystal structure of FeClO?
How many polymorphs of FeClO are known?
What elements does FeClO contain?
Where does the data for FeClO come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxygen-evolution catalysts, FeClO occupies a distinct niche compared to standard transition metal oxides like NiO or complex layered oxides such as LiCoO2 and LiNiO2. While many of its peers rely on perovskite or spinel architectures, FeClO utilizes its specific oxyhalide chemistry to provide an alternative pathway for catalytic activity, standing apart from the more commonly studied LaMnO3 or BiFeO3 systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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