Structural regulation of halide superionic conductors for all-solid-state lithium batteries

Area of Science:

• Materials Science
• Solid-State Chemistry
• Electrochemistry

Background:

• Metal halide solid-state electrolytes are crucial for batteries due to high ionic conductivity and stability.
• Predicting halide electrolyte structures based on composition and crystal structure is challenging.
• Developing new electrolytes is key for advancing energy storage technologies.

Purpose of the Study:

• To establish a reliable method for predicting halide electrolyte structures.
• To guide the rational design of novel, highly conductive halide electrolytes.
• To explore new halide electrolytes for improved battery performance.

Main Methods:

• Introduced the cationic polarization factor to describe geometric and ionic conditions.
• Designed and synthesized over 10 lithium halide electrolytes.
• Measured ionic conductivity at 25°C.

Main Results:

• The cationic polarization factor effectively predicts halide electrolyte stacking structures.
• Synthesized lithium halide electrolytes with ionic conductivity > 10⁻³ S/cm at 25°C.
• Demonstrated the potential for discovering numerous new halide electrolytes.

Conclusions:

• The cationic polarization factor is a critical tool for designing advanced halide electrolytes.
• This approach facilitates systematic screening of potential electrolytes.
• Enables the design of halide electrolytes with superionic conductivity beyond current predictions.