Crystallization process of Li3PS4 investigated by X-ray total scattering measurement and the reverse Monte Carlo method

被引:2
作者
Yoshimoto, Masatsugu [1 ]
Kimura, Takuya [2 ]
Sakuda, Atsushi [2 ]
Hotehama, Chie [2 ]
Shiramata, Yuji [3 ]
Hayashi, Akitoshi [2 ]
Omote, Kazuhiko [1 ]
机构
[1] Rigaku Corp, Xray Res Lab, 3-9-12 Matsubara, Akishima, Tokyo 1968666, Japan
[2] Osaka Metropolitan Univ, Grad Sch Engn, Dept Appl Chem, 1-1 Gakuen Cho,Naka Ku, Sakai, Osaka 5998531, Japan
[3] Rigaku Corp, Xray Instrument Div, Prod Mkt Dept, 3-9-12 Akishima, Tokyo 1968666, Japan
关键词
Reverse Monte Carlo (RMC) modeling; Total scattering; Sulfide solid electrolyte; Phase transition; PAIR DISTRIBUTION FUNCTION; LITHIUM IONIC CONDUCTOR; SOLID ELECTROLYTES; CRYSTAL-STRUCTURE; GLASS-CERAMICS; DYNAMICS; PHASE;
D O I
10.1016/j.ssi.2023.116361
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Solid electrolytes, such as sulfide glasses, are key materials to put all-solid-state Li-ion batteries into practical use. We evaluated the local structure of 75Li(2)S center dot 25P(2)S(5) (mol%) Li(3)PS(4 )glass with a structural phase transition from glass to crystal between 298 K and 523 K by X-ray total scattering data coupled with Reverse Monte Carlo (RMC) modeling. We have obtained structural models consistent with the observed structure factors (Sobs(Q)) of Li3PS4 at different temperatures with a low R-factor Rp value within 2.0%. The RMC results suggest the PS4 anion remains a tetrahedron over the wide range from glass to crystal based on the angular and distance distribution of intra-PS4 S-S pairs. On the other hand, the S-S correlation of inter-PS4 distances changes from a wider to a narrower distribution during crystallization. The angular distance distribution functions g(r, theta) indicate that the orientation of the PS(4)tetrahedra changes from random to long-range ordered as crystallization progresses. S-Li partial correlation and the average spatial distribution of P and S show a wider distribution of Li-ions at a higher temperature of the glassy state and the distribution then narrows due to crystallization. The RMC results suggest that PS4 libration plays an important role in Li-ion migration in Li3PS4 solid electrolytes.
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页数:8
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