CrOF
CrOF is a semiconducting oxyfluoride material that serves as a promising candidate for specialized catalytic applications due to its unique chemical composition.
About CrOF
CrOF is a semiconducting oxyfluoride that occupies a unique position within the broader family of spinel oxide catalysts. Its composition, incorporating both oxygen and fluorine, allows for distinct electronic tuning compared to traditional oxide-only systems, making it an intriguing candidate for advanced catalytic research.
As a material identified as being near-hull, CrOF is considered a likely candidate for experimental synthesis. Its presence across multiple structural databases highlights its significance as a subject of computational interest for researchers aiming to expand the functional diversity of transition metal-based catalytic materials.
Key Properties
Cross-validated computational properties for CrOF, 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 CrOF. 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 CrOF, 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. |
|---|---|---|---|---|---|
| — | — | 2.24 | 0.0000 | -2.770 | — |
| Pmmn (No. 59) | orthorhombic | 0.73 | 0.0132 | -2.380 | — |
| Pmmn (No. 59) | orthorhombic | 2.55 | 0.0138 | -8.157 | 4.37 |
| P21/c (No. 14) | monoclinic | 0.21 | 0.0335 | -2.360 | — |
| P21/c (No. 14) | monoclinic | 0.25 | 0.0454 | -2.348 | — |
| — | — | 1.35 | 0.0584 | -2.712 | — |
| P21/c (No. 14) | monoclinic | 1.66 | 0.0764 | -8.094 | 4.36 |
| — | — | 0.80 | 0.0828 | -2.687 | — |
| Pnma (No. 62) | orthorhombic | 0.87 | 0.0872 | -2.306 | — |
| — | — | 1.18 | 0.0877 | -2.682 | — |
| — | — | 1.34 | 0.0947 | -2.675 | — |
| P21/m (No. 11) | monoclinic | 1.42 | 0.0976 | -8.073 | 4.14 |
Applications
Where CrOF is used.
Frequently Asked Questions
Common questions about CrOF, answered from cross-validated data.
What is CrOF?
CrOF is a semiconducting oxyfluoride material that serves as a promising candidate for specialized catalytic applications due to its unique chemical composition.
What is CrOF used for?
What is the band gap of CrOF?
Is CrOF a metal, semiconductor, or insulator?
Is CrOF thermodynamically stable?
What is the crystal structure of CrOF?
How many polymorphs of CrOF are known?
What elements does CrOF contain?
Where does the data for CrOF come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike standard binary oxides such as NiO or ZnO, which are widely utilized for their well-characterized electronic properties, CrOF introduces the complexity of an oxyfluoride framework. While complex oxides like LaMnO3 or MgAl2O4 are staples in catalytic applications, CrOF represents a more specialized, emerging member of the class that bridges the gap between simple oxides and more intricate structural motifs.
Related Compounds
Other Spinel Oxide 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.
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