Computational Design and Discovery for Sodium Ionic Conductors

Sodium-ion conductors are promising for developing high-energy, low-cost, and sustainable solid-state sodium batteries, inspired by the success of lithium superionic conductors. However, discovering materials with high sodium ionic conductivity remains a challenge. Here, we present an investigation of structural features and diffusion mechanisms underlying fast ion conduction in lithium and sodium-ion solids. We explore new Na-ion conductors across oxides, sulfides, and halides. Notably, we discover a new chloride-based family of Na-ion conductors, demonstrating the highest reported Na-ion conductivity in its class. Experimental validation confirms these materials as highly promising candidates for next-generation sodium batteries. Our findings provide a framework for designing high-performance sodium-ion conductors, and expanding design principles for fast ion-conducting materials across various technologies.