Structural Insights and 3D Diffusion Pathways within the Lithium Superionic Conductor Li10GeP2S12
Structural Insights and 3D Diffusion Pathways within the Lithium Superionic Conductor Li10GeP2S12
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DOI：
10.1021/acs.chemmater.6b02424
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发表时间：
2016-08
影响因子：
8.6
通讯作者：
D. Weber;A. Senyshyn;Kai S. Weldert;Sebastian Wenzel;Wenbo Zhang;Rene Kaiser;S. Berendts;J. Janek;W. Zeier
中科院分区：
文献类型：
--
作者：
D. Weber;A. Senyshyn;Kai S. Weldert;Sebastian Wenzel;Wenbo Zhang;Rene Kaiser;S. Berendts;J. Janek;W. Zeier
受锂上离子导体Li10GeP2S12(LGPS)中离子动力学争论的启发，我们给出了中子粉末衍射数据，并结合微分键价和核密度图的分析来阐明Li10GeP2S12中潜在的扩散途径。LGPS显示出准各向同性的三维锂扩散路径，它是跨越两个扩散面的一维扩散通道的组合。此外，还利用声速测量了解了LGPS的晶格动力学，得到了LGPS的德拜温度。为了了解主要结构主干的局部温度依赖行为，以及材料的热稳定性，进行了温度相关的X射线衍射。在高温下，Li10GeP2S12快离子导电相部分分解为Li4P2S6，解释了加热时离子导电性恶化的原因。
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.