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Structural study of Li2S-GeS2 glasses: GeS network and local environment of Li
Solid State Ionics ( IF 3.2 ) Pub Date : 2022-07-23 , DOI: 10.1016/j.ssi.2022.115986
Keiji Itoh

The static structures of (Li2S)x(GeS2)100-x glasses (x = 0, 20, 30, 40 and 50) were investigated by using a combination of diffraction measurements and simulation techniques. The X-ray diffraction results show that the host Gesingle bondS network is formed by linkages of GeS4 tetrahedra. The three-dimensional structure models of Gesingle bondS network were generated by using the X-ray diffraction data and reverse Monte Carlo (RMC) simulation. The RMC models show that the number of edge-sharing GeS4 tetrahedra decreases as Li2S content but its ratio to the number of connections between GeS4 tetrahedra remains substantially constant irrespective of the composition. The Li ion sites in the Gesingle bondS network structures were determined by molecular dynamics (MD) simulation with reference to the previously reported neutron diffraction data. The MD results show that each Li ion is located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms.



中文翻译:

Li2S-GeS2玻璃的结构研究:GeS网络和Li的局部环境

(Li 2 S) x (GeS 2 ) 100 - x玻璃(x  = 0, 20, 30, 40 和50)的静态结构通过使用衍射测量和模拟技术的组合进行了研究。X射线衍射结果表明,主体Ge 单键S网络是由GeS 4四面体连接形成的。单键利用 X 射线衍射数据和反向蒙特卡罗 (RMC) 模拟生成了Ge S 网络的三维结构模型。RMC模型表明,共享边的GeS 4四面体的数量随着Li 2 S含量的增加而减少,但其与GeS 4之间的连接数的比值减少。与组成无关,四面体基本保持不变。单键参考先前报道的中子衍射数据,通过分子动力学(MD)模拟确定了 Ge S 网络结构中的锂离子位点。MD结果表明,每个锂离子都位于由桥接和非桥接硫原子组成的变形八面体位置。

更新日期:2022-07-25
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