Solid Electrolytes

Halide Solid Electrolytes

Ternary lithium metal halides such as Li3YCl6 and Li3InCl6 that combine 4-5 V oxidative stability with ductility, re-emerging as catholyte materials for high-voltage solid-state batteries.

At a glance

Class Statistics

Compounds Tracked
465
Multi-Source DFT
0
With Synthesis Routes
0
Avg. Agreement
—
Overview

What are Halide Solid Electrolytes?

Halide solid electrolytes represent a transformative class of ionic conductors primarily composed of lithium, a metal halide, and a transition metal or rare-earth element. Unlike traditional oxide-based solid electrolytes, which often suffer from poor mechanical contact and chemical instability at high potentials, halide electrolytes exhibit a unique combination of high oxidative stability and favorable mechanical ductility. Chemically, these materials typically crystallize in structures that facilitate fast lithium-ion transport through vacancy-mediated hopping mechanisms. Their ability to remain stable at high voltages makes them particularly promising as catholytes in solid-state batteries, where they can be integrated directly with high-voltage cathode materials without the need for extensive protective coatings. Notable members of this class include Li3YCl6 and Li3InCl6, which have gained significant attention for their processability and electrochemical compatibility. The mechanical softness of these halides allows for superior interfacial contact during battery assembly, reducing the internal resistance that often plagues rigid ceramic electrolytes. As the field of solid-state energy storage advances, halide electrolytes are increasingly viewed as a critical bridge between the high-performance requirements of next-generation electric vehicles and the practical limitations of current solid-state architectures. By balancing ionic conductivity with chemical robustness, these materials are paving the way for safer, more energy-dense, and longer-lasting battery systems that can operate efficiently under demanding conditions.

Members

Top Halide Solid Electrolytes

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

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
K2LiInCl62.84–3.11 eV0.0000Stable10
Rb2LiInCl62.85–3.09 eV0.0000Stable10
Rb2LiScCl63.69–4.01 eV0.0000Stable10
Rb2LiYBr64.06–4.25 eV0.0000Stable10
Rb2LiYCl64.91–5.22 eV0.0000Stable10
Rb2LiYI62.97–3.07 eV0.0240Stable10
K2LiErCl65.19–5.25 eV0.0000Stable10
K2LiYI62.92–3.07 eV0.0511Metastable10
LiInI41.94–2.46 eV0.0000Stable10
LiTl2InCl62.88–3.23 eV0.0000Stable10
Rb2LiErCl65.18–5.45 eV0.0000Stable10
Li2ScCuCl61.83 eV0.2749Unstable10
Li2Zr6MnCl151.04 eV0.0000Stable10
Li3ErBr64.37 eV0.0000Stable10
Li3InBr62.49 eV0.0000Stable10
Li3ScCl63.68 eV0.2414Unstable10
Li3YBr64.04 eV0.0000Stable10
Na2LiErCl63.93 eV0.1218Unstable10
Na2LiInCl62.90 eV0.1033Unstable10
Na2LiScCl63.69 eV0.1007Unstable10
Na2LiYBr63.19 eV0.1748Unstable10
Na2LiYCl63.91 eV0.1234Unstable10
Yb2LiCl55.84 eV0.0000Stable10
Cl6Cs2InLi2.93–3.23 eV0.0000On hull (stable)—0
Cl6Cs2LiSc3.78 eV0.0000On hull (stable)—0
Cl6InLi33.13–3.37 eV0.0000On hull (stable)—0
Cl9InLiNb30.94 eV0.0012Near hull (likely stable)—0
Br6LiNa2Y3.29 eV0.1435Above hull—0
Cl6Cs2LiY4.90 eV0.0000On hull (stable)—0
Cl6ErK2Li5.05 eV0.0214Near hull (likely stable)—0
Cl6InK2Li3.02 eV0.0158Near hull (likely stable)—0
Cl6LiNa2Y3.97 eV0.1286Above hull—0
I4InLi2.25 eV0.0000On hull (stable)—0
Cs2LiScI60.41–2.46 eV0.0012Near hull (likely stable)—0
K2LiScCl64.01 eV0.0000On hull (stable)—0
LiCr(InCl3)20.98–1.40 eV0.0273Metastable—0
Rb2LiScBr63.12–3.35 eV0.0000On hull (stable)—0
K2LiScBr63.12–3.32 eV0.0026Near hull (likely stable)—0
Rb2LiScI62.26–2.48 eV0.0155Near hull (likely stable)—0
Cs2LiScBr63.33 eV0.0000On hull (stable)—0
LiSc(InBr3)22.22–3.13 eV0.0211Near hull (likely stable)—0
Cs2LiInBr61.74–2.30 eV0.0000On hull (stable)—0
K2LiScI62.26–2.46 eV0.0223Near hull (likely stable)—0
LiSc(InCl3)23.41 eV0.0068Near hull (likely stable)—0
Rb2LiZrCl63.91 eV0.0551Metastable—0
Br6ErLi34.35–5.03 eV0.0000On hull (stable)—0
Br6InLi32.76–3.31 eV0.0195Near hull (likely stable)—0
Cl6Li3Sc3.72–3.99 eV0.0186Near hull (likely stable)—0
Cl6LiTl2Y4.44–4.56 eV0.0000On hull (stable)—0
Cs2LiErBr64.47 eV0.0000On hull (stable)—0
Reference

Frequently Asked Questions

How many halide solid electrolytes are in the database?

465 halide solid electrolytes are tracked, of which 0 have multi-source DFT validation and 0 have documented synthesis routes.

More questions
What is the most data-rich halide solid electrolyte?
K2LiInCl6 is the most thoroughly characterized, with 3 reported structures.
Which halide solid electrolyte has the widest band gap?
Among the top compounds, Yb2LiCl5 has the widest reported DFT band gap (5.84 eV).
What makes halide electrolytes different from oxide electrolytes?
Halide electrolytes are generally more ductile and exhibit higher oxidative stability, allowing them to maintain better physical contact with cathode materials at high voltages compared to brittle oxide ceramics.
Are halide electrolytes sensitive to moisture?
Yes, many halide electrolytes are hygroscopic, meaning they can be sensitive to ambient moisture, which necessitates careful handling and processing in controlled, dry environments.
Why are halide electrolytes considered ideal for high-voltage batteries?
They possess a wide electrochemical stability window, which prevents the electrolyte from decomposing when in contact with high-voltage cathode materials, thereby enhancing the overall battery lifespan.
Can halide electrolytes be used in all-solid-state batteries?
Absolutely; their high ionic conductivity and mechanical properties make them excellent candidates for use as both separators and catholytes in high-performance all-solid-state battery designs.
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