Discovery of oxide Li-conducting electrolytes with corner-sharing frameworks via topology-constrained crystal structure prediction

Journal of Materials Chemistry A 2026 Open access

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Authors: Seungwoo Hwang, Jiho Lee, Jisu Kim, Seungwu Han, Youngho Kang, Sungwoo Kang
DOI: 10.1039/d6ta01092j
Cited by: 1
References: 95

Abstract

TOPIC is a topology-constrained crystal structure prediction algorithm for discovering corner-sharing oxide solid electrolytes. Combined with pretrained MLIPs, TOPIC identifies 92 unreported oxides with fast Li-ion conductivity.

Fields of Study & Subjects

Advanced Battery Materials and Technologies Thermal Expansion and Ionic Conductivity Machine Learning in Materials Science

Publication details

Journal / source
Journal of Materials Chemistry A
Publisher
Royal Society of Chemistry (RSC)
Volume
14
Issue
33
Pages
21940–21956
Publication date
1 January 2026
Language
EN