SCl2
Sulfur dichloride · Sulfur(II) chloride
Sulfur dichloride is a reactive, metastable chemical compound primarily used as a versatile reagent in the synthesis of sulfur-containing organic materials.
About Sulfur dichloride
Sulfur dichloride is a reactive, metastable molecular compound consisting of sulfur and chlorine. Its semiconducting electronic character and chemical reactivity make it a critical reagent for introducing sulfur into various organic frameworks. Due to its high chemical utility, it is extensively documented in structural databases. It serves as a foundational building block in the production of vulcanizing agents and various sulfur-containing specialty chemicals.
Key Properties
Cross-validated computational properties for Sulfur dichloride, 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 SCl2. 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 SCl2, 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. |
|---|---|---|---|---|---|
| — | — | 2.05 | 0.0000 | -0.416 | — |
| P212121 (No. 19) | orthorhombic | 1.94 | 0.0010 | -0.110 | — |
| P212121 (No. 19) | orthorhombic | 1.94 | 0.0010 | -0.110 | — |
| P212121 (No. 19) | orthorhombic | 2.09 | 0.0534 | -3.123 | 1.61 |
| — | — | 0.24 | 0.1583 | -0.258 | — |
| — | — | 0.96 | 0.2193 | -0.197 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.7868 | 0.676 | — |
| — | — | 0.00 | 0.9646 | 0.548 | — |
| — | — | 0.00 | 1.4936 | 1.077 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.98 |
| P1 (No. 1) | triclinic | — | — | — | 2.15 |
| P1 (No. 1) | triclinic | — | — | — | 4.15 |
Applications
Where Sulfur dichloride is used.
Frequently Asked Questions
Common questions about Sulfur dichloride, answered from cross-validated data.
What is SCl2?
Sulfur dichloride is a reactive, metastable chemical compound primarily used as a versatile reagent in the synthesis of sulfur-containing organic materials.
What is SCl2 used for?
What is the band gap of SCl2?
Is SCl2 a metal, semiconductor, or insulator?
Is SCl2 thermodynamically stable?
What is the crystal structure of SCl2?
How many polymorphs of SCl2 are known?
What elements does SCl2 contain?
Where does the data for SCl2 come from?
How It Compares
As a primary sulfur-chlorine species, this compound serves as a fundamental precursor in industrial chemistry, acting as a key building block for more complex sulfur-based molecules where high reactivity is required for efficient synthesis.
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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