Exploration of Lithium-Ion Conductors Based on Local Coordination Environments Using Crystallographic Site Fingerprints.

ABSTRACT: The development of high-performance solid-state electrolytes for Li-ion batteries represents a critical challenge because many potential Li-containing compounds remain unexplored. In order to overcome this challenge, in this study, we utilized a semisupervised learning approach to streamline the discovery of novel Li-ion conductors by focusing on local coordination environments. Herein, we introduced four structure-representation descriptors to represent local coordination and applied agglomerative clustering to a data set of 3,835 Li-containing structures. The clusters were subsequently labeled with available experimentally determined ionic conductivity values to assess the efficacy of these descriptors in identifying promising conductors. After screening the obtained high-conductivity cl

SUBMITTER: Kong S 

PROVIDER: S-EPMC12272689 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature