Li2S
Lithium sulfide · Lithium sulphide
Lithium sulfide is an inorganic compound that serves as a critical material in the development of advanced energy storage technologies. It is primarily utilized as a precursor for solid-state electrolytes in high-capacity battery systems.
LiS
Overview
Key Properties
Cross-validated computational properties for Lithium sulfide, 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.
1.88–3.90 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.
49
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2S, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 3.39 | 0.0000 | -4.155 | 1.67 |
| Pnma (No. 62) | orthorhombic | 3.90 | 0.0615 | -4.094 | 1.79 |
| R3m (No. 160) | trigonal | 1.88 | 0.0751 | -4.080 | 1.65 |
| P1 (No. 1) | triclinic | 1.92 | 0.0820 | -4.073 | 1.65 |
| P63/mmc (No. 194) | hexagonal | 3.27 | 0.1750 | -3.980 | 1.61 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.00 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.77 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.22 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.21 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.64 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2S.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Lithium sulfide is used.
Solid-state batteriesLithium-sulfur battery researchSolid electrolyte synthesis
Reference
Frequently Asked Questions
Common questions about Lithium sulfide, answered from cross-validated data.
What is Li2S?
Lithium sulfide is an inorganic compound that serves as a critical material in the development of advanced energy storage technologies. It is primarily utilized as a precursor for solid-state electrolytes in high-capacity battery systems.
More questions
What is Li2S used for?
Lithium sulfide (Li2S) is used in solid-state batteries, lithium-sulfur battery research, and solid electrolyte synthesis.
What is the band gap of Li2S?
Lithium sulfide (Li2S) has a DFT-computed band gap of 1.88–3.90 eV across 49 reported structures.
Is Li2S a metal, semiconductor, or insulator?
With a wide band gap up to 3.90 eV it is an insulator / wide-band-gap material.
Is Li2S thermodynamically stable?
Yes — Lithium sulfide (Li2S) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2S?
The lowest-energy reported polymorph of Lithium sulfide (Li2S) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Li2S?
The computed density of the ground-state structure of Lithium sulfide (Li2S) is 1.67 g/cm³.
How many polymorphs of Li2S are known?
49 structures of Li2S are reported across 3 databases, spanning 12 distinct space groups.
How is Li2S synthesized?
Literature-reported routes for Li2S include sol-gel (4 procedures documented).
What elements does Li2S contain?
Lithium sulfide (Li2S) contains Li and S (2 elements).
Where does the data for Li2S come from?
Li2S 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.
Analyze Li2S in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →