SeO2
Selenium dioxide · Selenous anhydride
Selenium dioxide is a stable, insulating oxide widely utilized as a specialized oxidizing agent in chemical synthesis.
About Selenium dioxide
Selenium dioxide is a thermodynamically stable oxide that functions as a wide-band-gap insulator. It is characterized by a high degree of structural diversity, with numerous reported configurations that highlight its versatile coordination chemistry in the solid state.
As a primary reagent in organic chemistry, this compound is valued for its specific reactivity in oxidation processes. Its stability and electronic profile make it a foundational material for researchers investigating selenium-based chemical transformations.
Key Properties
Cross-validated computational properties for Selenium dioxide, 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 SeO2. 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 SeO2, 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. |
|---|---|---|---|---|---|
| P42/mbc (No. 135) | tetragonal | 3.42 | 0.0000 | -0.732 | — |
| P42/mbc (No. 135) | tetragonal | 3.42 | 0.0000 | -0.732 | — |
| — | — | 3.35 | 0.0000 | -0.953 | — |
| P42/mbc (No. 135) | tetragonal | 3.29 | 0.0000 | -5.618 | 4.14 |
| Pbam (No. 55) | orthorhombic | 3.24 | 0.0016 | -5.617 | 3.72 |
| Pmc21 (No. 26) | orthorhombic | 3.55 | 0.0026 | -0.729 | — |
| Pmc21 (No. 26) | orthorhombic | 3.52 | 0.0051 | -0.727 | — |
| Pmc21 (No. 26) | orthorhombic | 3.43 | 0.0077 | -5.610 | 4.22 |
| Pmc21 (No. 26) | orthorhombic | 3.44 | 0.0091 | -5.609 | 4.25 |
| — | — | 3.58 | 0.0144 | -0.939 | — |
| — | — | 3.62 | 0.0179 | -0.935 | — |
| — | — | 0.00 | 0.0191 | -0.934 | — |
Applications
Where Selenium dioxide is used.
Frequently Asked Questions
Common questions about Selenium dioxide, answered from cross-validated data.
What is SeO2?
Selenium dioxide is a stable, insulating oxide widely utilized as a specialized oxidizing agent in chemical synthesis.
What is SeO2 used for?
What is the band gap of SeO2?
Is SeO2 a metal, semiconductor, or insulator?
Is SeO2 thermodynamically stable?
What is the crystal structure of SeO2?
How many polymorphs of SeO2 are known?
What elements does SeO2 contain?
Where does the data for SeO2 come from?
How It Compares
As a standalone oxide of selenium, this compound serves as the definitive reference point for its chemical class, demonstrating the unique structural and electronic behaviors typical of chalcogen oxides.
Data sources & attribution
- 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)
- 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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