Design principles for NASICON super-ionic conductors

• DOI: 10.1038/s41467-023-40669-0
• Publication Date: 2023-08-25T18:02:37Z
• Authors: Jingyang Wang; Tanjin He; Xiaochen Yang; Zijian Cai; Yan Wang; Valentina Lacivita; Haegyeom Kim; Bin Ouyang; Gerbrand Ceder
• Keywords: Fast ion conductor

Na Super Ionic Conductor (NASICON) materials are an important class of solid-state electrolytes owing to their high ionic conductivity and superior chemical electrochemical stability. In this paper, we combine first-principles calculations, experimental synthesis testing, natural language-driven text-mined historical data on NASICON achieve clear insights into how composition influences the Na-ion conductivity. These insights, together with a high-throughput analysis compositional space over which NASICONs expected be stable, lead successful investigation several new conductors. Among these, 1.2 mS cm-1 could achieved at 25 °C. We find that increases average metal size up certain value substitution PO4 polyanions by SiO4 also enhances While optimal is found near content 3 per formula unit, exact optimum depends other variables. Surprisingly, mostly through its effect activation barrier, rather than carrier concentration. deconvoluted design criteria may provide guidelines for optimized