Materials Data on DyAl3 by Materials Project

Al3Dy crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three 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 DyAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 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 DyAl12 cuboctahedra, and faces with seven DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 3.02–3.06 Å. In the third Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with twelve DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with three equivalent AlDy4Al8 cuboctahedra, and faces with six DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 2.97–3.06 Å. There are three inequivalent Al sites. In the first 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. There are four shorter (2.91 Å) and four longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. Both Al–Al bond lengths are 2.72 Å.