Cr2OF2
Cr2OF2 is a metastable, semiconducting spinel oxide catalyst utilized in advanced chemical research.
About Cr2OF2
Cr2OF2 is a specialized semiconducting material within the spinel oxide catalyst family. Its unique composition of chromium, oxygen, and fluorine gives it distinct electronic properties that make it a subject of interest for researchers investigating complex catalytic pathways. Although it is classified as a metastable phase, its structural diversity across multiple databases highlights its significance in materials science research. This compound is primarily studied for its potential to facilitate chemical transformations where traditional oxide catalysts might be limited. Its semiconducting nature allows for interesting charge transfer dynamics, which are essential for surface-active catalytic processes.
Key Properties
Cross-validated computational properties for Cr2OF2, 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 Cr2OF2. 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 Cr2OF2, 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 | 0.0418 | -2.395 | — |
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0860 | -8.013 | 2.80 |
| I41/amd (No. 141) | tetragonal | 0.85 | 0.0884 | -8.011 | 2.64 |
| I41/amd (No. 141) | tetragonal | 0.71 | 0.3103 | -1.860 | — |
| I41/amd (No. 141) | tetragonal | 0.71 | 0.3103 | -1.860 | — |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.93 |
| I41/amd (No. 141) | tetragonal | — | — | — | 2.64 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.80 |
| I41/amd (No. 141) | tetragonal | — | — | — | 2.77 |
| Fddd (No. 70) | orthorhombic | — | — | — | 3.02 |
| I41/amd (No. 141) | tetragonal | — | — | — | 2.86 |
Applications
Where Cr2OF2 is used.
Frequently Asked Questions
Common questions about Cr2OF2, answered from cross-validated data.
What is Cr2OF2?
Cr2OF2 is a metastable, semiconducting spinel oxide catalyst utilized in advanced chemical research.
What is Cr2OF2 used for?
What is the band gap of Cr2OF2?
Is Cr2OF2 a metal, semiconductor, or insulator?
Is Cr2OF2 thermodynamically stable?
What is the crystal structure of Cr2OF2?
What is the density of Cr2OF2?
How many polymorphs of Cr2OF2 are known?
What elements does Cr2OF2 contain?
Where does the data for Cr2OF2 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized binary oxides such as NiO or ZnO, Cr2OF2 exists in a metastable state, requiring more precise synthesis control. While complex perovskites like LaMnO3 or LaNiO3 are frequently employed for their robust electronic conductivity, Cr2OF2 offers a different structural framework that may provide unique active sites for specific catalytic reactions that are not easily accessible with standard spinel structures like MgAl2O4.
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)
- 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.
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