WSCl4
Tungsten(IV) sulfide tetrachloride is a metal halide compound that serves as a precursor in chemical synthesis. It is primarily utilized in research settings for the preparation of specialized tungsten-containing materials and organometallic complexes.
ClSW
Overview
Key Properties
Cross-validated computational properties for WSCl4, 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.
1.89–2.30 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.
0.001 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.
26
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for WSCl4, 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-1 (No. 2) | triclinic | 2.01 | 0.0009 | -5.374 | 2.60 |
| P-1 (No. 2) | triclinic | 1.97 | 0.0011 | -5.374 | 2.80 |
| P21/c (No. 14) | monoclinic | 1.94 | 0.0013 | -5.374 | 2.90 |
| P-1 (No. 2) | triclinic | 2.18 | 0.0036 | -14.891 | 3.44 |
| P-1 (No. 2) | triclinic | 1.95 | 0.0038 | -5.371 | 2.83 |
| P-1 (No. 2) | triclinic | 1.98 | 0.0044 | -5.371 | 3.20 |
| P-1 (No. 2) | triclinic | 1.89 | 0.0059 | -5.369 | 3.51 |
| P-1 (No. 2) | triclinic | 2.30 | 0.0078 | -14.887 | 3.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.80 |
Uses
Applications
Where WSCl4 is used.
Chemical synthesisMaterials science researchCatalyst precursor
Reference
Frequently Asked Questions
Common questions about WSCl4, answered from cross-validated data.
What is WSCl4?
Tungsten(IV) sulfide tetrachloride is a metal halide compound that serves as a precursor in chemical synthesis. It is primarily utilized in research settings for the preparation of specialized tungsten-containing materials and organometallic complexes.
More questions
What is WSCl4 used for?
WSCl4 is used in chemical synthesis, materials science research, and catalyst precursor.
What is the band gap of WSCl4?
WSCl4 has a DFT-computed band gap of 1.89–2.30 eV across 26 reported structures.
Is WSCl4 a metal, semiconductor, or insulator?
With a band gap up to 2.30 eV it is a semiconductor.
Is WSCl4 thermodynamically stable?
Yes — WSCl4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of WSCl4?
The lowest-energy reported polymorph of WSCl4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of WSCl4?
The computed density of the ground-state structure of WSCl4 is 2.60 g/cm³.
How many polymorphs of WSCl4 are known?
26 structures of WSCl4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does WSCl4 contain?
WSCl4 contains Cl, S, and W (3 elements).
Where does the data for WSCl4 come from?
WSCl4 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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