Solid Electrolytes

Antiperovskite Lithium Conductors

Inverted-perovskite Li3OX (X = Cl, Br) phases with lightweight, lithium-rich lattices. Low melting points enable melt-processing routes unavailable to oxide ceramics.

At a glance

Class Statistics

Compounds Tracked
216
Multi-Source DFT
0
With Synthesis Routes
5
Avg. Agreement
1.00 / 1.00
Overview

What are Antiperovskite Lithium Conductors?

Antiperovskite lithium conductors represent a distinct class of solid-state electrolyte materials characterized by an inverted crystal structure compared to traditional perovskites. In these materials, the anionic and cationic sites are essentially swapped, with lithium ions occupying the octahedral positions typically held by oxygen in conventional perovskite oxides. Chemically, these compounds often follow the general formula Li3OX, where X represents a halide such as chlorine or bromine. This structural arrangement creates a highly lithium-rich lattice, which is a fundamental requirement for facilitating rapid ion transport. One of the most compelling aspects of antiperovskite conductors is their unique thermal behavior. Unlike many ceramic electrolytes that require extremely high-temperature sintering, these materials exhibit relatively low melting points. This characteristic allows for melt-processing techniques, enabling the fabrication of dense, high-quality electrolyte layers that are difficult to achieve with traditional powder-based ceramic processing. Furthermore, their lightweight composition makes them attractive candidates for high-energy-density battery systems where minimizing non-active mass is critical. Notable members of this class include lithium-rich oxyhalides like Li3OCl and Li3OBr, as well as various doped derivatives designed to enhance ionic conductivity and electrochemical stability. As the industry shifts toward all-solid-state batteries, antiperovskites offer a promising pathway to overcome the processing limitations of conventional solid electrolytes while maintaining the necessary electrochemical performance for next-generation energy storage devices.

Members

Top Antiperovskite Lithium Conductors

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

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
LiBi3Cl2O42.58–2.81 eV0.0000Stable12
Bi3Cl2LiO42.59–2.71 eV0.0233Near hull (likely stable)—2
LiClO22.46–2.60 eV0.1314Unstable10
Li3ClO4.87–5.34 eV0.0287Metastable10
Li3BrO4.67 eV0.0383Metastable10
Li6PBrO55.38–5.59 eV0.0000Stable10
LiClO1.18–1.87 eV0.3629Unstable10
ClLiO45.74 eV0.0000On hull (stable)—1
Li5Cl3O3.93 eV0.1324Unstable10
LiBrO0.46 eV0.2517Unstable10
Li3CrClO42.36–2.78 eV0.0000Stable10
LiH2BrO4.66–4.85 eV0.0000Stable10
LiH2ClO5.47–5.68 eV0.0000Stable10
Li4H3BrO34.71–4.83 eV0.0000Stable10
Li4H3ClO34.87 eV0.0000Stable10
Li6PClO55.61 eV0.0000Stable10
Li7Br3O24.69–4.80 eV0.0270Metastable10
LiClO46.17–6.25 eV0.0000On hull (stable)—1
Cl3LiO8U20.05 eV0.7489Above hull—0
ClHLi2O4.97 eV0.1143Above hull—0
Bi3Br2LiO42.38–2.51 eV0.0000On hull (stable)—0
Br3Li7O24.25 eV0.1590Above hull—0
LiBi3Br2O42.45–2.58 eV0.0000Stable10
BrH2LiO51.81–3.05 eV0.0000On hull (stable)—0
ClH2LiO5.31 eV0.1358Above hull—0
B7ClLi4O125.87 eV0.0313Metastable—0
ClH6LiO75.29 eV0.0067Near hull (likely stable)—0
Cl2Fe2LiO21.20–1.75 eV0.2395Above hull—0
BrH2LiO4.31 eV0.1055Above hull—0
BrH3Li4O34.46 eV0.0306Metastable—0
BrH6LiO73.12 eV0.0062Near hull (likely stable)—0
BrLi3O4.34 eV0.1439Above hull—0
ClLiO22.69 eV0.1926Above hull—0
LiBrO33.20–4.28 eV0.0000On hull (stable)—0
Br12LiO4P40.36–0.55 eV0.3779Above hull—0
Br2LiO4Pr20.23–0.98 eV0.2834Above hull—0
Sr4Li2Br2O110.77–1.33 eV0.0553Metastable—0
Al2BrLiO60.99–1.26 eV0.3936Above hull—0
Ba2LiClO60.79 eV0.2733Above hull—0
BrLi2O0.03 eV0.3296Above hull—0
Cl3LiO3Zn0.46–1.04 eV0.5793Above hull—0
Li2HBrO4.12–4.98 eV0.0000On hull (stable)—0
Li2HClO5.25–5.32 eV0.0000On hull (stable)—0
LiCa2ClO61.14–1.72 eV0.2456Above hull—0
LiClO35.54 eV0.0000On hull (stable)—0
LiEu2ClO61.24 eV0.0634Metastable—0
LiH2BrO50.76–3.87 eV0.1515Above hull—0
LiH6ClO75.50 eV0.0059Near hull (likely stable)—0
LiNd2ClO62.23 eV0.3412Above hull—0
LiPb2ClO60.57–0.76 eV0.4445Above hull—0
Reference

Frequently Asked Questions

How many antiperovskite lithium conductors are in the database?

216 antiperovskite lithium conductors are tracked, of which 0 have multi-source DFT validation and 5 have documented synthesis routes.

More questions
What is the most data-rich antiperovskite lithium conductor?
LiBi3Cl2O4 is the most thoroughly characterized, with 2 reported structures.
Which antiperovskite lithium conductor has the widest band gap?
Among the top compounds, LiClO4 has the widest reported DFT band gap (6.25 eV).
How does the structure of an antiperovskite differ from a standard perovskite?
In a standard perovskite, the structure is defined by a specific arrangement of metal cations and oxygen anions. In an antiperovskite, the positions are inverted, with lithium ions occupying the sites typically held by the larger anions in the conventional structure.
Why is the low melting point of antiperovskites considered an advantage?
The low melting point allows for melt-processing, which simplifies the manufacturing of solid electrolytes. This bypasses the need for high-temperature sintering processes that are often required for traditional oxide-based solid-state electrolytes.
What is the primary role of the halide component in these materials?
The halide component, such as chlorine or bromine, helps stabilize the antiperovskite lattice and plays a critical role in tuning the ionic conductivity and electrochemical stability of the material.
Are antiperovskite conductors suitable for all-solid-state batteries?
Yes, they are being actively researched for all-solid-state batteries because their high lithium content and potential for rapid ion transport make them excellent candidates to serve as the solid electrolyte layer between the anode and cathode.
Explore

Related Material Classes

Screen antiperovskite lithium conductors computationally

Evaluate stability, supply-chain risk, and patent whitespace before committing lab resources.

Explore the Platform →
Results are informational and should be validated by qualified professionals. See Terms of Service