KFeO2
KFeO2 is a stable, semiconducting oxide material utilized primarily in the study and development of oxygen-evolution catalysts for electrochemical energy systems.
About KFeO2
KFeO2 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. Its status as a thermodynamically stable phase on the convex hull suggests a robust structural integrity that is highly desirable for catalytic applications where long-term durability is a priority. The material is characterized by a diverse structural landscape, with multiple reported configurations across major materials databases.
This compound plays a vital role in the ongoing search for efficient, earth-abundant materials capable of facilitating the oxygen-evolution reaction. By leveraging its semiconducting nature and stable crystalline framework, researchers explore KFeO2 as a potential candidate for improving the efficiency of electrochemical energy conversion systems.
Key Properties
Cross-validated computational properties for KFeO2, 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 KFeO2. 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 KFeO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.78 | 0.0000 | -1.727 | — |
| Pbca (No. 61) | orthorhombic | 1.09 | 0.0000 | -6.606 | 3.36 |
| — | — | 1.65 | 0.0307 | -1.696 | — |
| P-1 (No. 2) | triclinic | 2.81 | 0.0446 | -6.562 | 3.03 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0498 | -6.556 | 3.20 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0767 | -1.455 | — |
| — | — | 1.60 | 0.0793 | -1.647 | — |
| — | — | 1.75 | 0.0796 | -1.647 | — |
| — | — | 1.32 | 0.1449 | -1.582 | — |
| — | — | 1.38 | 0.1467 | -1.580 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1478 | -1.384 | — |
| — | — | 0.28 | 1.6155 | -0.111 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting KFeO2.
Applications
Where KFeO2 is used.
Frequently Asked Questions
Common questions about KFeO2, answered from cross-validated data.
What is KFeO2?
KFeO2 is a stable, semiconducting oxide material utilized primarily in the study and development of oxygen-evolution catalysts for electrochemical energy systems.
What is KFeO2 used for?
What is the band gap of KFeO2?
Is KFeO2 a metal, semiconductor, or insulator?
Is KFeO2 thermodynamically stable?
What is the crystal structure of KFeO2?
What is the density of KFeO2?
How many polymorphs of KFeO2 are known?
How is KFeO2 synthesized?
What elements does KFeO2 contain?
Where does the data for KFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, KFeO2 occupies a distinct niche compared to transition metal oxides like NiO or complex layered structures such as LiCoO2 and LaNiO3. While many of its peers rely on expensive or scarce transition metals, KFeO2 offers a different compositional approach that complements the performance profiles of perovskite-type materials like LaMnO3 or BiFeO3, providing a unique electronic environment for catalytic surface reactions.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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