Abstract A topological analysis of the crystal structures of Li, Li–Sn compounds, Li8Sn3−x Sb x and metastable c-Li3Sb showed that these structures can be described by a hierarchical scheme of building blocks based on atom blocks and polyhedra blocks, respectively. These blocks are linked in distinct ways to form the individual 3D atom arrangement. A common model was established for the construction of the mentioned structures from bespoke building blocks, for which bcc-Li is the aristotype. This latter structure can be described on the basis of hexa-capped cubes from which variants are derived through substitution of Li by Sn (or Sb). These are then combined into polyhedra blocks that are in turn assembled into polyhedra sequences. These latter are repeated and linked in three dimensions to form the whole crystal structure. At x Sn ≥ 0.5, this mechanism changes and structural elements from bcc-Li and β-Sn can be observed in LiSn and Li2Sn5. In this work, we present the similarities and differences between the various crystal structures, the topological model with its construction rules and its limitations.

中文翻译：

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包括化合物 c-Li3Sb 在内的二元体系 Li-Sn 中的晶体结构关系

摘要 Li、Li-Sn 化合物、Li8Sn3-x Sb x 和亚稳态 c-Li3Sb 的晶体结构的拓扑分析表明，这些结构可以分别通过基于原子块和多面体块的构建块的分层方案来描述。这些块以不同的方式连接起来，形成单独的 3D 原子排列。建立了一个通用模型，用于从定制的构建块构建上述结构，其中 bcc-Li 是 aristotype。后一种结构可以基于六封端立方体来描述，通过用 Sn（或 Sb）替代 Li 从中衍生出变体。然后将它们组合成多面体块，然后再组装成多面体序列。后者在三个维度上重复和连接以形成整个晶体结构。在 x Sn ≥ 0.5 时，这种机制的变化和 bcc-Li 和 β-Sn 的结构元素可以在 LiSn 和 Li2Sn5 中观察到。在这项工作中，我们介绍了各种晶体结构之间的异同，拓扑模型及其构造规则和局限性。