Class Statistics
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.
Top Antiperovskite Lithium Conductors
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| LiClO2 | 2.69 eV | 0.1926 | Above hull | 2 | 0 |
| Li2BrO | 0.03 eV | 0.1961 | Above hull | 2 | 0 |
| Li3BrO | 4.28 eV | 0.0371 | Metastable | 2 | 0 |
| Li3ClO | 4.93 eV | 0.0291 | Metastable | 2 | 0 |
| Li5Cl3O | 3.45 eV | 0.1456 | Above hull | 2 | 0 |
| Li6PBrO5 | 5.11 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Cl4Li4O8 | 2.69 eV | 0.1926 | Above hull | 2 | 0 |
| Cl2Li6O2 | 4.93 eV | 0.0291 | Metastable | 1 | 0 |
| Br4H8Li4O20 | 1.82–3.05 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl2H12Li2O14 | 5.29 eV | 0.0067 | Near hull (likely stable) | 1 | 0 |
| Li17Cl5O6 | 2.66 eV | 0.0721 | Metastable | 1 | 0 |
| Br1Li6O5P1 | 5.11 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl18Li18O36 | 2.69 eV | 0.1926 | Above hull | 1 | 0 |
| Cl4H8Li4O4 | 5.31 eV | 0.0130 | Near hull (likely stable) | 1 | 0 |
| Cl4Li12O4 | 4.93 eV | 0.0291 | Metastable | 1 | 0 |
| Cl4Li4O16 | 5.74 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Li3CrClO4 | 2.70 eV | 0.0286 | Metastable | 1 | 0 |
| Br1Li3O1 | 4.28 eV | 0.0371 | Metastable | 1 | 0 |
| Br2H12Li2O14 | 3.12 eV | 0.0062 | Near hull (likely stable) | 1 | 0 |
| Br2H6Li8O6 | 4.44 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Br3Li7O2 | 4.25 eV | 0.0255 | Metastable | 1 | 0 |
| Br4H8Li4O4 | 4.31 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl16Li48O16 | 4.93 eV | 0.0291 | Metastable | 1 | 0 |
| Cl1Li6O5P1 | 5.24 eV | 0.0067 | Near hull (likely stable) | 1 | 0 |
| Cl2H6Li8O6 | 4.48 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Cl6Li10O2 | 3.45 eV | 0.1456 | Above hull | 1 | 0 |
| H4Br2Li2O2 | 4.31 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Li4H3BrO3 | 4.44 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Li4H3ClO3 | 4.48 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Li6PClO5 | 5.24 eV | 0.0067 | Near hull (likely stable) | 1 | 0 |
| Li7Br3O2 | 4.25 eV | 0.0255 | Metastable | 1 | 0 |
| LiH2BrO | 4.31 eV | 0.0000 | On hull (stable) | 1 | 0 |
| LiH2ClO | 5.31 eV | 0.0130 | Near hull (likely stable) | 1 | 0 |
| LiBrO | Metallic / not reported | 0.5952 | Above hull | 2 | 0 |
| AgClLiO4 | Metallic / not reported | 0.4516 | Above hull | 1 | 0 |
| Ag8Cl8Li8O32 | Metallic / not reported | 0.4516 | Above hull | 1 | 0 |
| Li5Br3O2 | Metallic / not reported | 0.1558 | Above hull | 1 | 0 |
| Br1Li1O3 | Metallic / not reported | 0.2533 | Above hull | 1 | 0 |
| Br24Li24O24 | Metallic / not reported | 0.5952 | Above hull | 1 | 0 |
| Br2Li2O6 | Metallic / not reported | 0.2533 | Above hull | 1 | 0 |
| LiClO | Metallic / not reported | — | Not assessed | 2 | 0 |
| Bi3Br2LiO4 | Metallic / not reported | — | Not assessed | 2 | 0 |
| Cl1Li1O3 | Metallic / not reported | — | Not assessed | 1 | 0 |
| Cl16Li16O48 | Metallic / not reported | — | Not assessed | 1 | 0 |
| Cl2Li2O2 | Metallic / not reported | — | Not assessed | 1 | 0 |
| LiP4(Br3O)4 | Metallic / not reported | — | Not assessed | 1 | 0 |
| BrLiO2 | Metallic / not reported | — | Not assessed | 1 | 0 |
| Li(ClO)2 | Metallic / not reported | — | Not assessed | 1 | 0 |
| Li2Cl3O | Metallic / not reported | — | Not assessed | 1 | 0 |
| Li2ClO | Metallic / not reported | — | Not assessed | 1 | 0 |
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.
What is the most data-rich antiperovskite lithium conductor?
Which antiperovskite lithium conductor has the widest band gap?
How does the structure of an antiperovskite differ from a standard perovskite?
Why is the low melting point of antiperovskites considered an advantage?
What is the primary role of the halide component in these materials?
Are antiperovskite conductors suitable for all-solid-state batteries?
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