Solid Electrolytes

Sulfide Solid Electrolytes

Thiophosphate and thio-LISICON conductors led by Li10GeP2S12, whose liquid-like ionic conductivities (>10 mS/cm) exceed organic electrolytes. Softness enables cold pressing, but air sensitivity complicates manufacturing.

At a glance

Class Statistics

Compounds Tracked
351
Multi-Source DFT
0
With Synthesis Routes
17
Avg. Agreement
1.00 / 1.00
Overview

What are Sulfide Solid Electrolytes?

Sulfide solid electrolytes represent a transformative class of materials in the pursuit of high-performance, all-solid-state lithium-ion batteries. Chemically, these materials are typically based on thiophosphate frameworks, where sulfur atoms replace oxygen in the anionic sublattice. This structural substitution is critical because sulfur is larger and more polarizable than oxygen, which facilitates a more open lattice structure and weaker electrostatic interactions with lithium ions. Consequently, these materials exhibit exceptionally high ionic conductivities, often rivaling or even surpassing those of conventional liquid organic electrolytes. A hallmark of this class is their mechanical softness, which allows for the fabrication of dense, high-contact-area interfaces through simple cold-pressing techniques, a significant advantage over rigid oxide-based solid electrolytes. Notable members of this family include the thio-LISICON series and the highly conductive Li10GeP2S12 (LGPS) phase, which serves as a benchmark for ionic transport. Despite their superior electrochemical performance, sulfide electrolytes face substantial practical challenges. They are notoriously sensitive to moisture, reacting with atmospheric humidity to produce toxic hydrogen sulfide gas, which necessitates stringent dry-room manufacturing conditions. Furthermore, they exhibit narrow electrochemical stability windows against high-voltage cathodes and reactive lithium metal anodes, often requiring the implementation of protective buffer layers or interfacial engineering to prevent degradation. Their ability to maintain intimate contact with active materials during cycling makes them a primary candidate for next-generation energy storage, provided that chemical stability and manufacturing scalability hurdles are addressed.

Members

Top Sulfide Solid Electrolytes

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
GeLi10P2S122.06–2.37 eV0.0188Near hull (likely stable)—14
LiPS31.69 eV0.0139Near hull (likely stable)—12
Li3PS42.10–3.18 eV0.0000On hull (stable)—10
Li7P3S112.41–2.60 eV0.0199Near hull (likely stable)—8
Li14P6S222.59 eV—Not assessed—8
Li6PS5Cl2.16–2.42 eV0.0623Metastable14
Li6PS5Br2.12–2.42 eV0.0032Stable13
ClLi6PS52.14 eV0.0829Metastable—4
Li2PS30.43 eV0.1215Above hull—2
BrLi6PS52.13 eV0.0505Metastable—3
GeLi4S42.48–2.97 eV0.0000On hull (stable)—2
Li2GeS32.62 eV0.0000On hull (stable)—2
Li4GeS42.64 eV0.0000On hull (stable)—2
LiZnPS42.86–2.94 eV0.0000Stable10
GeLi2S4Zn2.18 eV0.0000On hull (stable)—0
GeIn2Li2S62.32 eV0.0138Near hull (likely stable)—0
In2Li2S6Si2.43 eV0.0041Near hull (likely stable)—0
LiSnS20.93 eV0.0193Metastable10
Li2CdGeS41.77–2.61 eV0.0000Stable10
Li2GePbS41.67–2.43 eV0.0000Stable10
Li2CdSnS41.85–2.23 eV0.0000Stable10
BaLi2GeS42.22–2.36 eV0.0000Stable10
KLi2PS42.39–2.71 eV0.0000Stable10
Li10P2S12Si2.38–2.56 eV0.0067Near hull (likely stable)—1
Li2EuGeS42.29 eV0.0000Metastable10
Li2HgGeS40.98–1.57 eV0.0000Stable10
Li2SiSnS42.02–2.26 eV0.0000Stable10
Li2SnGeS41.95 eV0.0000Stable10
Li6PS5I2.00–2.43 eV0.0000Stable10
LiGeS20.86–1.55 eV0.0493Metastable10
SrLi2GeS42.33–2.41 eV0.0000Stable10
Ga2GeLi2S62.13 eV0.0354Metastable—1
Li2Ga2GeS62.65 eV0.0351Metastable—1
Li2FeP2S60.63 eV0.0324Metastable10
Li2In2GeS61.87 eV0.0000Stable10
Li2MnSnS40.88 eV0.0198Stable10
Li2ZnGeS42.11 eV0.0000Stable10
Li4MnGe2S71.32 eV0.0000Stable10
Li5PS4Cl22.79 eV0.0000Stable10
LiCrP2S71.08 eV0.0301Metastable10
YbLi2GeS42.23 eV0.0000Stable10
Li6P4S16Zn32.47–2.90 eV0.0066Near hull (likely stable)—0
Li4P2S8Zn2.40–2.79 eV0.0094Near hull (likely stable)—0
CdLi2S4Sn1.93 eV0.0000On hull (stable)—0
FeLi2P2S60.71 eV0.0688Metastable—0
Li10P2S12Sn2.00–2.34 eV0.0234Near hull (likely stable)—0
Li2NiP2S60.55 eV0.0275Metastable—0
CdGeLi2S42.24 eV0.0000On hull (stable)—0
Cl2Li5PS42.78 eV0.0163Near hull (likely stable)—0
EuGeLi2S40.20 eV0.0000On hull (stable)—0
Reference

Frequently Asked Questions

How many sulfide solid electrolytes are in the database?

351 sulfide solid electrolytes are tracked, of which 0 have multi-source DFT validation and 17 have documented synthesis routes.

More questions
What is the most data-rich sulfide solid electrolyte?
GeLi10P2S12 is the most thoroughly characterized, with 4 reported structures.
Which sulfide solid electrolyte has the widest band gap?
Among the top compounds, Li3PS4 has the widest reported DFT band gap (3.18 eV).
Why are sulfide electrolytes considered superior to oxide electrolytes in terms of processing?
Sulfide electrolytes are mechanically soft and ductile, which allows them to be densified into solid pellets or composite cathodes using simple cold-pressing methods at room temperature, whereas oxides typically require high-temperature sintering.
What is the primary safety concern associated with handling sulfide electrolytes?
The main concern is their high sensitivity to moisture; when exposed to air, these materials react with water vapor to release hydrogen sulfide gas, which is both toxic and corrosive.
How does the chemistry of sulfur contribute to high ionic conductivity?
Sulfur is larger and more polarizable than oxygen, which leads to a more flexible crystal lattice and weaker binding energy for lithium ions, allowing them to migrate through the material with greater ease.
Do sulfide electrolytes require special handling during battery assembly?
Yes, due to their air sensitivity and reactivity with moisture, they must be processed and assembled in strictly controlled, inert environments such as argon-filled gloveboxes or dry rooms with extremely low dew points.
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