SeOF2
selenium oxyfluoride · selenyl fluoride
Selenium oxyfluoride is a stable, insulating inorganic compound frequently utilized as a specialized fluorinating agent and chemical solvent.
About selenium oxyfluoride
Selenium oxyfluoride is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a wide-gap material, it plays a distinct role in specialized chemical synthesis and research environments where stable fluorinated selenium species are required. Its structural integrity is well-supported by multiple reported configurations across various databases, highlighting its significance in fundamental material studies. The compound is primarily utilized as a potent fluorinating agent and a versatile solvent in advanced inorganic chemistry, leveraging its unique reactivity and stability profile. Its ability to participate in complex chemical reactions makes it a valuable reagent for researchers working with highly reactive or sensitive materials.
Key Properties
Cross-validated computational properties for selenium oxyfluoride, 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 SeOF2. 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 SeOF2, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 4.10 | 0.0000 | -4.841 | 3.49 |
| Pca21 (No. 29) | orthorhombic | 3.76 | 0.0000 | -1.402 | — |
| — | — | 3.42 | 0.0000 | -1.623 | — |
| — | — | 4.18 | 0.0705 | -1.553 | — |
| — | — | 2.77 | 0.1550 | -1.468 | — |
| Pca21 (No. 29) | orthorhombic | — | — | — | 3.36 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.27 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.46 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.81 |
Applications
Where selenium oxyfluoride is used.
Frequently Asked Questions
Common questions about selenium oxyfluoride, answered from cross-validated data.
What is SeOF2?
Selenium oxyfluoride is a stable, insulating inorganic compound frequently utilized as a specialized fluorinating agent and chemical solvent.
What is SeOF2 used for?
What is the band gap of SeOF2?
Is SeOF2 a metal, semiconductor, or insulator?
Is SeOF2 thermodynamically stable?
What is the crystal structure of SeOF2?
What is the density of SeOF2?
How many polymorphs of SeOF2 are known?
What elements does SeOF2 contain?
Where does the data for SeOF2 come from?
How It Compares
As a specialized inorganic compound, selenium oxyfluoride stands out for its thermodynamic stability and distinct insulating character, serving as a critical reference point for selenium-based oxyhalide chemistry.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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