Investigating the Conductivity of Crystalline and Amorphous Structures of LiNbCl₆ with First-Principles Calculations

High-ionic-conductivity solid-state electrolytes are crucial for advanced lithium-ion batteries. LiNbCl₆ is a ternary compound known for its high conductivity, which exceeds 10 mS/cm at room temperature. In this study, we utilize density functional theory and ab initio molecular dynamics simulations to examine both the crystalline and amorphous structures of LiNbCl₆. Our findings show that the calculated lattice constants and angles align closely with experimental results. Notably, the conductivity of the amorphous structure at room temperature is significantly higher than that of the crystalline structure, which is consistent with experimental measurements. This supports the idea that the amorphous structure is more favorable for achieving high ionic conductivity in LiNbCl₆. These results suggest that focusing on amorphous structures could be an effective strategy to enhance conductivity in solid-state electrolytes.