Disorder in the Antifluorite Sulfide Cathode: Li1.7Cu0.15S₂
Abstract
Cation and anion substitutions in Li₂S have improved their performance as high-capacity cathodes, but electron and ion transport in solid solutions of Li 2 S have not been fully understood due to intricate site disorder within the antifluorite structure. Herein, neutron diffraction identified a unique disordered structure of Cusubstituted Li₂S (Li1.7Cu0.15S) within an antifluorite framework where Cu occupies an octahedral site in addition to the canonical tetrahedral one. This disorder leads to partial sulfur oxidation and facilitates Li + transport, as revealed by X-ray absorption, impedance, and magnetic measurements. Density functional theory calculations support the entropically stabilized nature of this disordered structure and shed insight on the influence of Cu substitution on electronic structure, vacancy formation, and ion transport. The proposed dual-site occupation suggests a mechanism for the improved performance of Li₂S-based cathodes with cation substitutions.
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BibTeX
@article{miura2026disorder,
title = {{Disorder in the Antifluorite Sulfide Cathode: Li1.7Cu0.15S₂}},
author = {Akira Miura and Yi-Ting Cheng and Takenaka Masahiro and Yusuke Nambu and Shunsuke Sasaki and Masanori Nagao and Takato Mitsudome and Yuta Fujii and Kiyoharu Tadanaga and Nobuya Machida and Christopher J Bartel},
journal = {Chemistry of Materials},
year = {2026},
month = oct,
doi = {10.1021/acs.chemmater.5c01328},
url = {https://hal.science/hal-05846166v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Disorder in the Antifluorite Sulfide Cathode: Li1.7Cu0.15S₂
AU - Akira Miura
AU - Yi-Ting Cheng
AU - Takenaka Masahiro
AU - Yusuke Nambu
AU - Shunsuke Sasaki
AU - Masanori Nagao
AU - Takato Mitsudome
AU - Yuta Fujii
AU - Kiyoharu Tadanaga
AU - Nobuya Machida
AU - Christopher J Bartel
PY - 2026
DA - 2026/10/30
JO - Chemistry of Materials
DO - 10.1021/acs.chemmater.5c01328
UR - https://hal.science/hal-05846166v1
AB - Cation and anion substitutions in Li₂S have improved their performance as high-capacity cathodes, but electron and ion transport in solid solutions of Li 2 S have not been fully understood due to intricate site disorder within the antifluorite structure. Herein, neutron diffraction identified a unique disordered structure of Cusubstituted Li₂S (Li1.7Cu0.15S) within an antifluorite framework where Cu occupies an octahedral site in addition to the canonical tetrahedral one. This disorder leads to partial sulfur oxidation and facilitates Li + transport, as revealed by X-ray absorption, impedance, and magnetic measurements. Density functional theory calculations support the entropically stabilized nature of this disordered structure and shed insight on the influence of Cu substitution on electronic structure, vacancy formation, and ion transport. The proposed dual-site occupation suggests a mechanism for the improved performance of Li₂S-based cathodes with cation substitutions.
SN - 0897-4756
SN - 1520-5002
ER -