Materials Data on GdAlCu4 by Materials Project

Abstract

AlCu4Gd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.99 Å) and twelve longer (3.29 Å) Gd–Cu bond lengths. All Gd–Al bond lengths are 2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, six equivalent Cu, and three equivalent Al atoms to form CuGd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlGd3Cu9 cuboctahedra, corners with twelve equivalent CuGd4Al2Cu6 cuboctahedra, edges with six equivalent CuGd3Al3Cu6 cuboctahedra, faces with three equivalent AlGd3Cu9 cuboctahedra, and faces with twenty CuGd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Al bond lengths are 2.99 Å. In the second Cu site, Cu is bonded to four equivalent Gd, six Cu, and two equivalent Al atoms to form distorted CuGd4Al2Cu6 cuboctahedra that share corners with four equivalent AlGd3Cu9 cuboctahedra, corners with twenty CuGd3Al3Cu6 cuboctahedra, edges with ten equivalent CuGd4Al2Cu6 cuboctahedra, faces with six equivalent AlGd3Cu9 cuboctahedra, and faces with sixteen CuGd3Al3Cu6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Gd and nine Cu atoms to form distorted AlGd3Cu9 cuboctahedra that share corners with twenty-one CuGd3Al3Cu6 cuboctahedra, edges with six equivalent AlGd3Cu9 cuboctahedra, faces with two equivalent AlGd3Cu9 cuboctahedra, and faces with twenty-one CuGd3Al3Cu6 cuboctahedra.