Crystallographically Guided Discovery of Li-Rich Garnet Solid Electrolytes for All-Solid-State Batteries
Abstract
The development of high-performance all-solid-state batteries requires solid electrolytes with high ionic conductivity and lithium metal stability. Although Li 7 La 3 Zr 2 O 12 (LLZO) garnet is promising, it suffers from interfacial instability and lithium loss. This study proposes a crystallography-based design strategy for Li 7 -type garnet electrolytes. By evaluation of the ionic radii and tolerance factors across 247 cationic combinations, 38 compositions with structural compatibility comparable to LLZO were identified. The results emphasize the importance of balanced ionic size matching across crystal sites for framework stability, offering a rational screening method to accelerate the discovery of next-generation solid electrolytes.
Fields of Study & Subjects
Advanced Battery Materials and Technologies
Advancements in Battery Materials
Machine Learning in Materials Science
Publication details
- Journal / source
- ACS Applied Energy Materials
- Volume
- 9
- Issue
- 2
- Pages
- 767–772
- Publication date
- 12 January 2026
- Language
- EN