SCl4
Sulfur tetrachloride · Tetrachlorosulfur
Sulfur tetrachloride is a chemical compound formed by the reaction of sulfur and chlorine. It is primarily utilized as a specialized chlorinating agent in various chemical synthesis processes.
ClS
Overview
Key Properties
Cross-validated computational properties for Sulfur tetrachloride, aggregated across 2 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.
2.76 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
19
2 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SCl4, 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. |
|---|---|---|---|---|---|
| P-43n (No. 218) | cubic | 2.76 | 0.0000 | -6.696 | 2.12 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.67 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.73 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.11 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 4.08 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.12 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.09 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.74 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.18 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.10 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.33 |
| P1 (No. 1) | Triclinic | — | — | — | 2.04 |
Uses
Applications
Where Sulfur tetrachloride is used.
Chemical synthesisChlorinating agentLaboratory reagent
Reference
Frequently Asked Questions
Common questions about Sulfur tetrachloride, answered from cross-validated data.
What is SCl4?
Sulfur tetrachloride is a chemical compound formed by the reaction of sulfur and chlorine. It is primarily utilized as a specialized chlorinating agent in various chemical synthesis processes.
More questions
What is SCl4 used for?
Sulfur tetrachloride (SCl4) is used in chemical synthesis, chlorinating agent, and laboratory reagent.
What is the band gap of SCl4?
Sulfur tetrachloride (SCl4) has a DFT-computed band gap of 2.76 eV across 19 reported structures.
Is SCl4 a metal, semiconductor, or insulator?
With a band gap up to 2.76 eV it is a semiconductor.
Is SCl4 thermodynamically stable?
Yes — Sulfur tetrachloride (SCl4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SCl4?
The lowest-energy reported polymorph of Sulfur tetrachloride (SCl4) is cubic symmetry, space group P-43n (No. 218).
What is the density of SCl4?
The computed density of the ground-state structure of Sulfur tetrachloride (SCl4) is 2.12 g/cm³.
How many polymorphs of SCl4 are known?
19 structures of SCl4 are reported across 2 databases, spanning 8 distinct space groups.
What elements does SCl4 contain?
Sulfur tetrachloride (SCl4) contains Cl and S (2 elements).
Where does the data for SCl4 come from?
SCl4 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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