CoOF
CoOF is a semiconducting cobalt-based oxyfluoride investigated for its potential role as an oxygen-evolution catalyst in electrochemical applications.
About CoOF
CoOF is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its unique combination of cobalt, oxygen, and fluorine positions it as a subject of interest for researchers investigating complex catalytic surfaces for electrochemical energy conversion.
Despite its status as a thermodynamically unstable phase that sits above the hull, the material has garnered significant attention in computational databases. Its existence across multiple reported structures highlights its relevance in the ongoing search for stable and efficient catalysts for water splitting and related oxidative processes.
Key Properties
Cross-validated computational properties for CoOF, 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 CoOF. 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 CoOF, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.603 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0004 | -1.475 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0111 | -1.464 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0143 | -1.461 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0151 | -1.460 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0184 | -1.457 | — |
| — | — | 1.34 | 0.0200 | -1.583 | — |
| P41212 (No. 92) | tetragonal | 0.00 | 0.0313 | -1.444 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0434 | -1.432 | — |
| — | — | 0.28 | 0.0553 | -1.548 | — |
| P21 (No. 4) | monoclinic | 0.00 | 0.1027 | -6.269 | 5.08 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1027 | -6.269 | 4.75 |
Applications
Where CoOF is used.
Frequently Asked Questions
Common questions about CoOF, answered from cross-validated data.
What is CoOF?
CoOF is a semiconducting cobalt-based oxyfluoride investigated for its potential role as an oxygen-evolution catalyst in electrochemical applications.
What is CoOF used for?
What is the band gap of CoOF?
Is CoOF a metal, semiconductor, or insulator?
Is CoOF thermodynamically stable?
What is the crystal structure of CoOF?
What is the density of CoOF?
How many polymorphs of CoOF are known?
What elements does CoOF contain?
Where does the data for CoOF come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxide oxygen-evolution catalysts, CoOF represents a more exotic, metastable composition compared to the highly stable and widely utilized LiCoO2. While materials like LiCoO2 and LaMnO3 are well-established benchmarks in the field, CoOF offers a distinct structural profile that challenges traditional stability expectations for this class of compounds.
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)
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