Materials Data on DyMg3 by Materials Project

Abstract

Mg3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Dy atoms to form MgDy4Mg8 cuboctahedra that share corners with four equivalent DyMg12 cuboctahedra, corners with fourteen MgDy4Mg8 cuboctahedra, edges with six equivalent DyMg12 cuboctahedra, edges with twelve MgDy4Mg8 cuboctahedra, faces with four equivalent DyMg12 cuboctahedra, and faces with sixteen MgDy4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.39 Å. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Dy bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Dy atoms to form MgDy4Mg8 cuboctahedra that share corners with four equivalent DyMg12 cuboctahedra, corners with fourteen MgDy4Mg8 cuboctahedra, edges with six equivalent DyMg12 cuboctahedra, edges with twelve MgDy4Mg8 cuboctahedra, faces with four equivalent DyMg12 cuboctahedra, and faces with sixteen MgDy4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Dy bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Dy atoms to form MgDy4Mg8 cuboctahedra that share corners with four equivalent DyMg12 cuboctahedra, corners with fourteen MgDy4Mg8 cuboctahedra, edges with six equivalent DyMg12 cuboctahedra, edges with twelve MgDy4Mg8 cuboctahedra, faces with four equivalent DyMg12 cuboctahedra, and faces with sixteen MgDy4Mg8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Dy bond lengths. Dy is bonded to twelve Mg atoms to form DyMg12 cuboctahedra that share corners with six equivalent DyMg12 cuboctahedra, corners with twelve MgDy4Mg8 cuboctahedra, edges with eighteen MgDy4Mg8 cuboctahedra, faces with eight equivalent DyMg12 cuboctahedra, and faces with twelve MgDy4Mg8 cuboctahedra.