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首页> 外文期刊>Crystallography reports >An Analysis of Migration Paths of Li+ Cations in Ternary Oxygen-Containing Compounds LipXqOr
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An Analysis of Migration Paths of Li+ Cations in Ternary Oxygen-Containing Compounds LipXqOr

机译：含三价氧的化合物LipXqOr中Li +阳离子的迁移路径分析

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摘要

A new method was developed for studying voids and channels in crystal structures based on the Voronoi-Dirichlet partition of crystal space, and 822 structurally characterized ternary compounds LipXqOr were analyzed for the first time. For these compounds, the dimensionality was determined and the migration patterns of channel systems capable of providing lithium-ion transport were constructed. The calculated coordinates of lithium atoms in the centers of the voids are consistent (within 0.4 angstrom) with the known structural data. Among these compounds, 11 3 compounds have infinite channel systems, 60 compounds (18 structural types, STs) have been described earlier in the literature as solid electrolytes, and 53 compounds (23 STs) can be considered as potential one-, two-, or three-dimensional ionic conductors (13, 3, and 7 STs, respectively).
机译：基于晶体空间的Voronoi-Dirichlet分区，开发了一种研究晶体结构中空隙和通道的新方法，并首次分析了822种结构表征的三元化合物LipXqOr。对于这些化合物，确定了其维数，并构建了能够提供锂离子迁移的通道系统的迁移模式。空穴中心处锂原子的计算坐标与已知结构数据一致（在0.4埃之内）。在这些化合物中，有11 3个化合物具有无限通道系统，文献早些时候已将60种化合物（18种结构类型，STs）描述为固体电解质，而53种化合物（23 STs）则被认为是潜在的一，二，或三维离子导体（分别为13、3和7个ST）。

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