Structural Insights and 3D Diffusion Pathways within the Lithium Superionic Conductor Li10GeP2S12

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• 作者：Dominik A. Weber ; Anatoliy Senyshyn ; Kai S. Weldert ; Sebastian Wenzel ; Wenbo Zhang ; René Kaiser ; Stefan Berendts ; Jürgen Janek ; Wolfgang G. Zeier
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：August 23, 2016
• 年：2016
• 卷：28
• 期：16
• 页码：5905-5915
• 全文大小：773K
• 年卷期：0
• ISSN：1520-5002

文摘

Inspired by the ongoing debate about the ion dynamics in the lithium superionic conductor Li₁₀GeP₂S₁₂ (LGPS), we present neutron powder diffraction data in combination with analyses of differential bond valence and nuclear density maps to elucidate the underlying diffusion pathways in Li₁₀GeP₂S₁₂. LGPS exhibits quasi-isotropic three-dimensional lithium diffusion pathways, which is a combination of one-dimensional diffusion channels crossing two diffusion planes. Furthermore, ultrasonic speeds of sound measurements are used to understand the lattice dynamics and obtain the Debye temperature of LGPS. Temperature dependent X-ray diffraction is performed in order to understand the local temperature-dependent behavior of the prevalent structural backbone, as well as the thermal stability of the material. At elevated temperatures, the superionic conducting Li₁₀GeP₂S₁₂ phase partially decomposes into Li₄P₂S₆, explaining the deterioration of the ionic conductivity upon heating.