Materials Data on DyAl3 by Materials Project

Abstract

Al3Dy crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with six equivalent AlDy4Al8 cuboctahedra, and faces with eight equivalent DyAl12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.09 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent AlDy4Al8 cuboctahedra, corners with nine equivalent DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with three equivalent AlDy4Al8 cuboctahedra, and faces with seven DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 3.02–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded to four Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, corners with six equivalent AlDy4Al8 cuboctahedra, edges with four equivalent AlDy4Al8 cuboctahedra, edges with six DyAl12 cuboctahedra, faces with four DyAl12 cuboctahedra, and faces with four equivalent AlDy4Al8 cuboctahedra. All Al–Al bond lengths are 3.09 Å.