OF2
Oxygen difluoride · Oxygen fluoride, Fluorine monoxide
Oxygen difluoride is a thermodynamically stable semiconducting compound consisting of oxygen and fluorine atoms.
About Oxygen difluoride
Oxygen difluoride is a distinct inorganic compound composed of oxygen and fluorine. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which distinguishes it as a robust chemical species within its structural family. Its electronic character is identified as semiconducting, making it a subject of interest for specialized chemical research and synthesis applications.
With multiple reported structures across various databases, this compound is well-documented in the scientific literature. Its unique bonding arrangement and stability profile allow it to serve as a potent fluorinating agent, playing a critical role in high-energy chemical processes and specialized laboratory synthesis where reactive oxygen-fluorine species are required.
Key Properties
Cross-validated computational properties for Oxygen difluoride, 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 OF2. 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 OF2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.12 | 0.0000 | -3.421 | 2.20 |
| P1 (No. 1) | triclinic | 2.59 | 0.0029 | -0.001 | — |
| — | — | 0.00 | 0.3841 | 0.098 | — |
| — | — | 0.72 | 0.5166 | 0.230 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.9786 | 0.975 | — |
| Pmm2 (No. 25) | orthorhombic | 0.07 | 1.1061 | 1.102 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.1731 | 1.169 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.24 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.20 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.21 |
Applications
Where Oxygen difluoride is used.
Frequently Asked Questions
Common questions about Oxygen difluoride, answered from cross-validated data.
What is OF2?
Oxygen difluoride is a thermodynamically stable semiconducting compound consisting of oxygen and fluorine atoms.
What is OF2 used for?
What is the band gap of OF2?
Is OF2 a metal, semiconductor, or insulator?
Is OF2 thermodynamically stable?
What is the crystal structure of OF2?
What is the density of OF2?
How many polymorphs of OF2 are known?
What elements does OF2 contain?
Where does the data for OF2 come from?
How It Compares
As a thermodynamically stable semiconducting compound, oxygen difluoride represents a foundational example of oxygen-fluorine chemistry. Unlike more transient or unstable interhalogens, its position on the convex hull ensures it remains a reliable subject for structural studies and chemical modeling.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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