Materials Data on YAlCo4 by Materials Project

Abstract

YCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.91 Å) and twelve longer (3.18 Å) Y–Co bond lengths. All Y–Al bond lengths are 2.91 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y, six equivalent Co, and three equivalent Al atoms to form CoY3Al3Co6 cuboctahedra that share corners with nine equivalent AlY3Co9 cuboctahedra, corners with twelve equivalent CoY4Al2Co6 cuboctahedra, edges with six equivalent CoY3Al3Co6 cuboctahedra, faces with three equivalent AlY3Co9 cuboctahedra, and faces with twenty CoY3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.40 Å. All Co–Al bond lengths are 2.91 Å. In the second Co site, Co is bonded to four equivalent Y, six Co, and two equivalent Al atoms to form distorted CoY4Al2Co6 cuboctahedra that share corners with four equivalent AlY3Co9 cuboctahedra, corners with twenty CoY3Al3Co6 cuboctahedra, edges with ten equivalent CoY4Al2Co6 cuboctahedra, faces with six equivalent AlY3Co9 cuboctahedra, and faces with sixteen CoY3Al3Co6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.57 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Y and nine Co atoms to form distorted AlY3Co9 cuboctahedra that share corners with twenty-one CoY3Al3Co6 cuboctahedra, edges with six equivalent AlY3Co9 cuboctahedra, faces with two equivalent AlY3Co9 cuboctahedra, and faces with twenty-one CoY3Al3Co6 cuboctahedra.