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Crystal Structural Framework of Lithium Super‐Ionic Conductors
Author(s) -
He Xingfeng,
Bai Qiang,
Liu Yunsheng,
Nolan Adelaide M.,
Ling Chen,
Mo Yifei
Publication year - 2019
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.201902078
Subject(s) - materials science , ionic conductivity , ionic bonding , electrical conductor , lithium (medication) , ion , chemical physics , crystal (programming language) , ab initio , crystal structure , conductivity , fast ion conductor , conductor , ab initio quantum chemistry methods , nanotechnology , crystallography , molecule , chemistry , computer science , electrode , medicine , organic chemistry , electrolyte , composite material , programming language , endocrinology
As technologically important materials for solid‐state batteries, Li super‐ionic conductors are a class of materials exhibiting exceptionally high ionic conductivity at room temperature. These materials have unique crystal structural frameworks hosting a highly conductive Li sublattice. However, it is not understood why certain crystal structures of the super‐ionic conductors lead to high conductivity in the Li sublattice. In this study, using topological analysis and ab initio molecular dynamics simulations, the crystal structures of all Li‐conducting oxides and sulfides are studied systematically and the key features pertaining to fast‐ion conduction are quantified. In particular, a unique feature of enlarged Li sites caused by large local spaces in the crystal structural framework is identified, promoting fast conduction in the Li‐ion sublattice. Based on these quantified features, the high‐throughput screening identifies many new structures as fast Li‐ion conductors, which are further confirmed by ab initio molecular dynamics simulations. This study provides new insights and a systematic quantitative understanding of the crystal structural frameworks of fast ion‐conductor materials and motivates future experimental and computational studies on new fast‐ion conductors.