No abstract

The crystal structures of highly-ordered Mg–Zn–Y long-period stacking-ordered (LPSO) phases with the 18R, 14H and 10H-type stacking sequences have been investigated by atomic-resolution scanning transmission electron microscopy (STEM) and transmission electron microscopy (Kishida et al., 2015) [1]. This data article provides supporting materials for the crystal structure analysis based on the crystallographic theory of the order–disorder (OD) structure and the crystallographic information obtained through the structural optimization for various simple polytypes of the highly-ordered Mg–Zn–Y LPSO phases with the 18R, 14H and 10H-type stacking sequences by first-principles density functional theory (DFT) calculations.