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
609
Multi-Source DFT
21
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
Cl6ErK2Li5.05 eV0.0207Near hull (likely stable)20
Br6LiNa2Y3.12 eV0.1435Above hull20
Br12In2Li62.76–2.85 eV0.0195Near hull (likely stable)10
Br12K4Li2Y24.04 eV0.0236Near hull (likely stable)10
Cl12Li6Sc23.68–3.78 eV0.0015Near hull (likely stable)10
Cl6Cs2InLi2.78–3.24 eV0.0000On hull (stable)10
Cl12Cs4In2Li22.78–3.24 eV0.0000On hull (stable)10
Cl18In2Li2Nb60.94 eV0.0012Near hull (likely stable)10
Cl48Er8K16Li85.05 eV0.0207Near hull (likely stable)10
Cl6CuInLi20.06 eV0.2368Above hull10
Cl9InLiNb30.94 eV0.0012Near hull (likely stable)10
Li3ErBr64.35–4.42 eV0.0000On hull (stable)10
Li3InBr62.76–2.85 eV0.0195Near hull (likely stable)10
Li3ScCl63.68–3.78 eV0.0015Near hull (likely stable)10
Cl10Li2Yb45.48 eV0.2362Above hull10
Cl15Li2MnZr61.16 eV0.0047Near hull (likely stable)10
Cl18Er3Li95.21 eV0.0000On hull (stable)10
Cl18H1Li6Zr60.09 eV0.0235Near hull (likely stable)10
Cl48In8Li8Rb162.83 eV0.0000On hull (stable)10
Cl48K16Li8Sc83.74 eV0.0090Near hull (likely stable)10
Cl6Cs2LiY4.90 eV0.0000On hull (stable)10
Cl6ErLiNa24.00 eV0.1185Above hull10
Cl6InK2Li2.86 eV0.0158Near hull (likely stable)10
Cl6LiNa2Y3.97 eV0.1259Above hull10
HCl18Li6Zr60.09 eV0.0235Near hull (likely stable)10
I16In4Li42.37 eV0.0000On hull (stable)10
I6LiRb2Y2.99 eV0.0271Metastable10
K2LiErCl65.05 eV0.0207Near hull (likely stable)10
K2LiInCl62.86 eV0.0158Near hull (likely stable)10
K2LiYI62.97 eV0.0618Metastable10
Li2InCuCl60.06 eV0.2368Above hull10
Li2ScCuCl61.86 eV0.2731Above hull10
Li2Zr6MnCl151.16 eV0.0047Near hull (likely stable)10
Li3YBr64.14 eV0.0257Metastable10
LiInI42.37 eV0.0000On hull (stable)10
LiTl2InCl62.88 eV0.0000On hull (stable)10
Na2LiErCl64.00 eV0.1185Above hull10
Na2LiInCl62.93 eV0.1201Above hull10
Na2LiScCl63.74 eV0.1033Above hull10
Na2LiYBr63.12 eV0.1435Above hull10
Na2LiYCl63.97 eV0.1259Above hull10
Rb2LiErCl65.21 eV0.0010On hull (stable)10
Rb2LiInCl62.83 eV0.0000On hull (stable)10
Rb2LiScCl63.75 eV0.0000On hull (stable)10
Rb2LiYBr64.04 eV0.0000On hull (stable)10
Rb2LiYCl64.93 eV0.0057Near hull (likely stable)10
Rb2LiYI62.99 eV0.0271Metastable10
Yb2LiCl55.48 eV0.2362Above hull10
I6Li2Sc2Metallic / not reported0.0477Metastable20
Cl2LiYMetallic / not reportedNot assessed30
Reference

Frequently Asked Questions

How many halide solid electrolytes are in the database?

609 halide solid electrolytes are tracked, of which 21 have multi-source DFT validation and 0 have documented synthesis routes.

More questions
What is the most data-rich halide solid electrolyte?
Cl6ErK2Li is the most thoroughly characterized, with 4 reported structures.
Which halide solid electrolyte has the widest band gap?
Among the top compounds, Cl10Li2Yb4 has the widest reported DFT band gap (5.48 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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