Identifying Novel Lithium Superionic Conductors Using a High‐Throughput Screening Model Based on Structural Parameters

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 14, 2025

Abstract As the key component in solid‐state batteries, Li superionic conductors ought to exhibit high ionic conductivities (>10 −4 S cm −1 ) at room temperature ( σ RT ). However, identifying such materials is a grand challenge due limited number of known candidates and difficulty predicting with both efficiency accuracy. Herein, high‐throughput screening model developed that requires only two easily accessible parameters: diameter Li‐ion diffusion path D dimension network This successfully identifies from 132 experimentally available conductors. Using this approach, 13 new are screened out 21 686 Li‐containing Materials Project, their conductivity confirmed by first‐principle molecular dynamics simulations. Notably, N‐containing (i.e., 6.5 Ta 0.5 W N 4 Nb identified, enriching rare N‐based conductor family, while 2 Mo 3 achieves highest 6.24 × 10 −2 its unique structure interconnected 6 O 8 clusters, providing robust optimal path. , 7 PSe have been identified as promising electrolytes for use anode interface X(PS (X = Si, Ge, or Sn), Mn 0.75 Sn Zn TaS suitable cathode interface. work not proposes highly effective accurate exploring but also provides several frameworks designing systems ultrahigh values.

Language: Английский

Crystalline Li-Ta-Oxychlorides with Lithium Superionic Conduction

Crystals, Journal Year: 2025, Volume and Issue: 15(5), P. 475 - 475

Published: May 17, 2025

Nowadays, some amorphous and microcrystalline solid-state electrolytes (SSEs) with dual anions have attained high ionic conductivity good compatibility electrodes in all-solid-state lithium-ion batteries (ASSLIBs). In this work, crystalline SSEs of series A (Li1+xTaO1+xCl4−x, −0.70 ≤ x 0.50) B (LiTaO2+yCl2−2y, −1.22 y 0), having great application potential well over ambient temperatures, were prepared at 260–460 °C for 2–10 h using Li2O, TaCl5, LiTaO3 as the raw materials. The three-phase coexisting samples σ values ranging from 5.20 to 7.35 mS cm−1, which are among reported co-essential other alloplasmatic ones. It is attributed synergistic effect polyanion trans-[O2Cl4] cis-[O4Cl2] octahedra framework.

Language: Английский