SiS2
Silicon disulfide · Silicon sulfide
Silicon disulfide is a crystalline inorganic compound that reacts readily with moisture. It serves as a versatile reagent in chemical synthesis, particularly for introducing sulfur into organic molecules.
SSi
Overview
Key Properties
Cross-validated computational properties for Silicon disulfide, 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.
2.88–3.39 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.
88
3 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SiS2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 3.11 | 0.0000 | -9.030 | 1.95 |
| P21/c (No. 14) | monoclinic | 3.39 | 0.0030 | -9.027 | 2.10 |
| I-42d (No. 122) | tetragonal | 3.24 | 0.0195 | -9.011 | 2.28 |
| P21/c (No. 14) | monoclinic | 2.88 | 0.0444 | -8.986 | 2.19 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.74 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.49 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.88 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.53 |
| Cc (No. 9) | Monoclinic | — | — | — | 1.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.81 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting SiS2.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Silicon disulfide is used.
Organic synthesisThionation reagentPrecursor for solid-state electrolytes
Reference
Frequently Asked Questions
Common questions about Silicon disulfide, answered from cross-validated data.
What is SiS2?
Silicon disulfide is a crystalline inorganic compound that reacts readily with moisture. It serves as a versatile reagent in chemical synthesis, particularly for introducing sulfur into organic molecules.
More questions
What is SiS2 used for?
Silicon disulfide (SiS2) is used in organic synthesis, thionation reagent, and precursor for solid-state electrolytes.
What is the band gap of SiS2?
Silicon disulfide (SiS2) has a DFT-computed band gap of 2.88–3.39 eV across 88 reported structures.
Is SiS2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.39 eV it is an insulator / wide-band-gap material.
Is SiS2 thermodynamically stable?
Yes — Silicon disulfide (SiS2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SiS2?
The lowest-energy reported polymorph of Silicon disulfide (SiS2) is orthorhombic symmetry, space group Ibam (No. 72).
What is the density of SiS2?
The computed density of the ground-state structure of Silicon disulfide (SiS2) is 1.95 g/cm³.
How many polymorphs of SiS2 are known?
88 structures of SiS2 are reported across 3 databases, spanning 17 distinct space groups.
How is SiS2 synthesized?
Literature-reported routes for SiS2 include sol-gel (2 procedures documented).
What elements does SiS2 contain?
Silicon disulfide (SiS2) contains S and Si (2 elements).
Where does the data for SiS2 come from?
SiS2 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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