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Title: Structural and electronic features of binary Li(2)S-P(2)S(5) glasses.
Authors: Ohara, Koji
Mitsui, Akio
Mori, Masahiro
Onodera, Yohei  kyouindb  KAKEN_id
Shiotani, Shinya
Koyama, Yukinori
Orikasa, Yuki
Murakami, Miwa  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0001-6209-4450 (unconfirmed)
Shimoda, Keiji  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0003-4600-3437 (unconfirmed)
Mori, Kazuhiro  kyouindb  KAKEN_id
Fukunaga, Toshiharu
Arai, Hajime
Uchimoto, Yoshiharu  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0002-1491-2647 (unconfirmed)
Ogumi, Zempachi
Author's alias: 尾原, 幸治
三井, 昭男
森, 正弘
小野寺, 陽平
塩谷, 真也
荒井, 創
内本, 喜晴
小久見, 善八
Issue Date: 19-Feb-2016
Publisher: Nature Publishing Group
Journal title: Scientific reports
Volume: 6
Thesis number: 21302
Abstract: The atomic and electronic structures of binary Li2S-P2S5 glasses used as solid electrolytes are modeled by a combination of density functional theory (DFT) and reverse Monte Carlo (RMC) simulation using synchrotron X-ray diffraction, neutron diffraction, and Raman spectroscopy data. The ratio of PSx polyhedral anions based on the Raman spectroscopic results is reflected in the glassy structures of the 67Li2S-33P2S5, 70Li2S-30P2S5, and 75Li2S-25P2S5 glasses, and the plausible structures represent the lithium ion distributions around them. It is found that the edge sharing between PSx and LiSy polyhedra increases at a high Li2S content, and the free volume around PSx polyhedra decreases. It is conjectured that Li(+) ions around the face of PSx polyhedra are clearly affected by the polarization of anions. The electronic structure of the DFT/RMC model suggests that the electron transfer between the P ion and the bridging sulfur (BS) ion weakens the positive charge of the P ion in the P2S7 anions. The P2S7 anions of the weak electrostatic repulsion would causes it to more strongly attract Li(+) ions than the PS4 and P2S6 anions, and suppress the lithium ionic conduction. Thus, the control of the edge sharing between PSx and LiSy polyhedra without the electron transfer between the P ion and the BS ion is expected to facilitate lithium ionic conduction in the above solid electrolytes.
Description: 次世代硫化物ガラス電解質の構造解明に成功 -複雑なガラス構造中のリチウムイオン伝導制御に期待-. 京都大学プレスリリース. 2016-02-22.
Rights: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
URI: http://hdl.handle.net/2433/205404
DOI(Published Version): 10.1038/srep21302
PubMed ID: 26892385
Related Link: http://www.kyoto-u.ac.jp/ja/research/research_results/2015/160219_1.html/
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