Zn substituted Li4P2S6 as a solid lithium-ion electrolyte for all-solid-state lithium batteries

Jeyne Lyoo, Hyojeong J. Kim, Jooeun Hyoung, Munseok S. Chae, Seung Tae Hong

Research output: Contribution to journalArticlepeer-review


Li-ion conductors are pivotal materials for all-solid-state Li batteries requiring high energy densities and operational safety. PS4-based thio-phosphate materials have been intensively investigated as solid electrolytes; however, studies on more stable P2S6-based materials are scarce. We herein report on the application of Zn-substituted Li4P2S6, Li4−2xZnxP2S6, as a Li-ion conductor. Owing to the slightly smaller ionic radius of Zn2+ than Li+, the unit cell volume decreases gradually upon Zn substitution without introducing significant structural changes. However, the ionic conductivity of the substitution phase was improved by 104 times (3.8 ​× ​10−6 ​S ​cm−1) at x ​= ​0.75 compared to unsubstituted Li4P2S6, which was achieved by generating deficiency on the Li sites via substitution. Such Li-ion deficient site enables Li ions to hop from one site to another in the crystal structure. The 3D diffusion pathway analysis using bond-valence-landscape-energy calculations suggests that the Li diffusion pathways are mostly two-dimensional in the ab plane in this structure. This study shows that an appropriate Li defect concentration within a given structure is critical to improving ionic conductivity.

Original languageEnglish
Article number123861
JournalJournal of Solid State Chemistry
StatePublished - Apr 2023
Externally publishedYes

Bibliographical note

Funding Information:
This research was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (Grant no. 2020R1A2C2007070 and no. 2020R1A4A4079810 ).

Publisher Copyright:
© 2023 Elsevier Inc.


  • All-solid-state battery
  • LiZnPS
  • Lithium-ion conductor
  • Solid electrolyte
  • Thio-phosphate material


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