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
154
Multi-Source DFT
10
With Synthesis Routes
0
Avg. Agreement
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
LiClO22.69 eV0.1926Above hull20
Li2BrO0.03 eV0.1961Above hull20
Li3BrO4.28 eV0.0371Metastable20
Li3ClO4.93 eV0.0291Metastable20
Li5Cl3O3.45 eV0.1456Above hull20
Li6PBrO55.11 eV0.0000On hull (stable)20
Cl4Li4O82.69 eV0.1926Above hull20
Cl2Li6O24.93 eV0.0291Metastable10
Br4H8Li4O201.82–3.05 eV0.0000On hull (stable)10
Cl2H12Li2O145.29 eV0.0067Near hull (likely stable)10
Li17Cl5O62.66 eV0.0721Metastable10
Br1Li6O5P15.11 eV0.0000On hull (stable)10
Cl18Li18O362.69 eV0.1926Above hull10
Cl4H8Li4O45.31 eV0.0130Near hull (likely stable)10
Cl4Li12O44.93 eV0.0291Metastable10
Cl4Li4O165.74 eV0.0000On hull (stable)10
Li3CrClO42.70 eV0.0286Metastable10
Br1Li3O14.28 eV0.0371Metastable10
Br2H12Li2O143.12 eV0.0062Near hull (likely stable)10
Br2H6Li8O64.44 eV0.0000On hull (stable)10
Br3Li7O24.25 eV0.0255Metastable10
Br4H8Li4O44.31 eV0.0000On hull (stable)10
Cl16Li48O164.93 eV0.0291Metastable10
Cl1Li6O5P15.24 eV0.0067Near hull (likely stable)10
Cl2H6Li8O64.48 eV0.0000On hull (stable)10
Cl6Li10O23.45 eV0.1456Above hull10
H4Br2Li2O24.31 eV0.0000On hull (stable)10
Li4H3BrO34.44 eV0.0000On hull (stable)10
Li4H3ClO34.48 eV0.0000On hull (stable)10
Li6PClO55.24 eV0.0067Near hull (likely stable)10
Li7Br3O24.25 eV0.0255Metastable10
LiH2BrO4.31 eV0.0000On hull (stable)10
LiH2ClO5.31 eV0.0130Near hull (likely stable)10
LiBrOMetallic / not reported0.5952Above hull20
AgClLiO4Metallic / not reported0.4516Above hull10
Ag8Cl8Li8O32Metallic / not reported0.4516Above hull10
Li5Br3O2Metallic / not reported0.1558Above hull10
Br1Li1O3Metallic / not reported0.2533Above hull10
Br24Li24O24Metallic / not reported0.5952Above hull10
Br2Li2O6Metallic / not reported0.2533Above hull10
LiClOMetallic / not reportedNot assessed20
Bi3Br2LiO4Metallic / not reportedNot assessed20
Cl1Li1O3Metallic / not reportedNot assessed10
Cl16Li16O48Metallic / not reportedNot assessed10
Cl2Li2O2Metallic / not reportedNot assessed10
LiP4(Br3O)4Metallic / not reportedNot assessed10
BrLiO2Metallic / not reportedNot assessed10
Li(ClO)2Metallic / not reportedNot assessed10
Li2Cl3OMetallic / not reportedNot assessed10
Li2ClOMetallic / not reportedNot assessed10
Reference

Frequently Asked Questions

How many antiperovskite lithium conductors are in the database?

154 antiperovskite lithium conductors are tracked, of which 10 have multi-source DFT validation and 0 have documented synthesis routes.

More questions
What is the most data-rich antiperovskite lithium conductor?
LiClO2 is the most thoroughly characterized, with 9 reported structures.
Which antiperovskite lithium conductor has the widest band gap?
Among the top compounds, Cl4Li4O16 has the widest reported DFT band gap (5.74 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.
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