Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures

Xiao, Yihan; Jun, KyuJung; Wang, Yan; Miara, Lincoln J.; Tu, Qingsong; Ceder, Gerbrand

doi:10.1002/aenm.202101437

Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures

Journal Article · Sat Sep 04 00:00:00 EDT 2021 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.202101437· OSTI ID:1818801

^[1]; ^[1]; Wang, Yan ^[2]; ^[2]; ^[3]; ^[1]

Department of Materials Science and Engineering University of California Berkeley CA 94720 USA, Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA
Advanced Materials Lab Samsung Research America 10 Wilson Rd Cambridge MA 02138 USA
Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

Abstract

The key component in lithium solid‐state batteries (SSBs) is the solid electrolyte composed of lithium superionic conductors (SICs). Lithium oxide SICs offer improved electrochemical and chemical stability compared with sulfides, and their recent advancements have largely been achieved using materials in the garnet‐ and NASICON (sodium superionic conductor)‐ structured families. In this work, using the ion‐conduction mechanisms in garnet and NASICON as inspiration, a common pattern of an “activated diffusion network” and three structural features that are beneficial for superionic conduction: a 3D percolation Li diffusion network, short distances between occupied Li sites, and the “homogeneity” of the transport path are identified. A high‐throughput computational screening is performed to search for new lithium oxide SICs that share these features. From this search, seven candidates are proposed exhibiting high room‐temperature ionic conductivity evaluated using ab initio molecular dynamics simulations. Their structural frameworks including spinel, oxy‐argyrodite, sodalite, and LiM(SeO ₃ ) ₂ present new opportunities for enriching the structural families of lithium oxide SICs.

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Sponsoring Organization:: USDOE

OSTI ID:: 1818801

Alternate ID(s):: OSTI ID: 1818807
OSTI ID: 1820323
OSTI ID: 23199305

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials Journal Issue: 37 Vol. 11; ISSN 1614-6832

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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