SCl
Sulfur monochloride
This compound is a reactive sulfur-chlorine species often utilized as a chemical intermediate in industrial synthesis. It serves as a versatile reagent for introducing sulfur and chlorine into various organic and inorganic molecules.
ClS
Overview
Key Properties
Cross-validated computational properties for SCl, 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.
2.88 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
132
3 databases, 24 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SCl, 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. |
|---|---|---|---|---|---|
| Fdd2 (No. 43) | orthorhombic | 2.88 | 0.0000 | -7.264 | 1.93 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.53 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.08 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 1.59 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.70 |
| P1 (No. 1) | Triclinic | — | — | — | 2.26 |
| P1 (No. 1) | Triclinic | — | — | — | 2.66 |
| P1 (No. 1) | Triclinic | — | — | — | 2.09 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 1.64 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 1.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.16 |
Uses
Applications
Where SCl is used.
Rubber vulcanizationSynthesis of organic chemicalsManufacturing of pesticidesProduction of pharmaceutical intermediates
Reference
Frequently Asked Questions
Common questions about SCl, answered from cross-validated data.
What is SCl?
This compound is a reactive sulfur-chlorine species often utilized as a chemical intermediate in industrial synthesis. It serves as a versatile reagent for introducing sulfur and chlorine into various organic and inorganic molecules.
More questions
What is SCl used for?
SCl is used in rubber vulcanization, synthesis of organic chemicals, manufacturing of pesticides, and production of pharmaceutical intermediates.
What is the band gap of SCl?
SCl has a DFT-computed band gap of 2.88 eV across 132 reported structures.
Is SCl a metal, semiconductor, or insulator?
With a band gap up to 2.88 eV it is a semiconductor.
Is SCl thermodynamically stable?
Yes — SCl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SCl?
The lowest-energy reported polymorph of SCl is orthorhombic symmetry, space group Fdd2 (No. 43).
What is the density of SCl?
The computed density of the ground-state structure of SCl is 1.93 g/cm³.
How many polymorphs of SCl are known?
132 structures of SCl are reported across 3 databases, spanning 24 distinct space groups.
What elements does SCl contain?
SCl contains Cl and S (2 elements).
Where does the data for SCl come from?
SCl data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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