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Formation Mechanism of beta-Li3PS4 through Decomposition of Complexes

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Title: Formation Mechanism of beta-Li3PS4 through Decomposition of Complexes
Authors: Calpa, Marcela Browse this author
Nakajima, Hiroshi Browse this author
Mori, Shigeo Browse this author
Goto, Yosuke Browse this author
Mizuguchi, Yoshikazu Browse this author
Moriyoshi, Chikako Browse this author
Kuroiwa, Yoshihiro Browse this author
Rosero-Navarro, Nataly Carolina Browse this author
Miura, Akira Browse this author →KAKEN DB
Tadanaga, Kiyoharu Browse this author →KAKEN DB
Keywords: Crystal structure
Organic reactions
Chemical structure
Issue Date: 17-May-2021
Publisher: American Chemical Society
Journal Title: Inorganic chemistry
Volume: 60
Issue: 10
Start Page: 6964
End Page: 6970
Publisher DOI: 10.1021/acs.inorgchem.1c00294
Abstract: beta-Li3PS4 is a solid electrolyte with high Li+ conductivity, applicable to sulfide-based all-solid-state batteries. While a beta-Li3PS4-synthesized by solid-state reaction forms only in a narrow 300-450 degrees C temperature range upon heating, beta-Li3PS4 is readily available by liquid-phase synthesis through low-temperature thermal decomposition of complexes composed of PS43- and various organic solvents. However, the conversion mechanism of beta-Li3PS4 from these complexes is not yet understood. Herein, we proposed the synthesis mechanism of beta-Li3PS4 from Li3PS4 center dot acetonitrile (Li3PS4 center dot ACN) and Li3PS4 center dot 1,2-dimethoxyethane (Li3PS4 center dot DME), whose structural similarity with beta-Li3PS4 would reduce the nucleation barrier for the formation of beta-Li3PS4. Synchrotron X-ray diffraction clarified that both complexes possess similar layered structures consisting of alternating Li2PS4- and Li+-ACN/DME layers. ACN/DME was removed from these complexes upon heating, and rotation of the PS4 tetrahedra induced a uniaxial compression to form the beta-Li3PS4 framework.
Rights: This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Inorganic chemistry, copyright c American Chemical Society after peer review. To access the final edited and published work see <>.
Type: article (author version)
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 三浦 章

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