Discovery of oxide Li-conducting electrolytes with corner-sharing frameworks via topology-constrained crystal structure prediction

Key Points

• The aim is to discover new oxide Li-conducting solid-state electrolytes with enhanced ionic conductivity.
• Employs topology-constrained crystal structure prediction techniques
• Analyzes ionic conductivity and stability of newly predicted materials
• Compares new electrolytes against existing sulfides and chlorides
• Identifies several novel oxide materials with promising conductivity characteristics
• Demonstrates improved stability over traditional sulfide and chloride electrolytes
• Suggests potential applications in solid-state batteries due to enhanced performance

Abstract