摘要
导出反映晶体结构周期的最小素单胞是正确判断空间群的第一步,其中以还原单胞的选择最为理想。它不仅具有选择的唯一性,且便于确定布拉维格子的类型。本文还讨论单胞选取过小和过大的实例,并给出正确的单胞和空间群以及原子坐标。
Deriving the smallest primitive unit cells, necessary to describe the translational periodicity of a crystal structure, is the first step toward choosing the correct space group. Among these smallest cells, only the reduced cell is unique and useful in selection of a Bravais lattice. Examples of both too small and too large a cell selected are illustrated, and the correct space groups and atomic coordinates are also given.\;
关键词
空间群
修正
最小素单胞
还原单胞
晶体结构
space\|group corrections, smallest primitive cell, reduced cell