Design of sodium superionic conductors based on multiple crystal structure prediction methods

. Both sodium SICs exhibit three-dimensional diffusion pathways. NPSC1 and NPSC2 also show better electrode compatibility than other sulfides and they rapidly form a passivation layer on contact with the electrode. Furthermore, the electronic conductivity of both structures is poor, which is a prerequisite for a sodium SIC to be used as a SSE. This study not only identifies two potential sodium SIC materials but also demonstrates the significant potential of integrating diverse crystal structure prediction methods, providing innovative concepts for the rational design of novel sodium SIC materials.