Materials Data on Y3AlNi8 by Materials Project

Abstract

Y3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to nine Ni and three equivalent Al atoms to form YAl3Ni9 cuboctahedra that share corners with nine NiY6Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent YAl3Ni9 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with three equivalent NiY3Al3Ni6 cuboctahedra. There are six shorter (2.64 Å) and three longer (2.92 Å) Y–Ni bond lengths. All Y–Al bond lengths are 2.92 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and one Al atom. There are a spread of Y–Ni bond distances ranging from 2.80–3.17 Å. The Y–Al bond length is 3.37 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.60 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with six equivalent YAl3Ni9 cuboctahedra, corners with six equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with two equivalent NiY3Al3Ni6 cuboctahedra. In the third Ni site, Ni is bonded to three equivalent Y, six equivalent Ni, and three equivalent Al atoms to form NiY3Al3Ni6 cuboctahedra that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY3Al3Ni6 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, faces with two equivalent NiY6Ni6 cuboctahedra, and faces with three equivalent YAl3Ni9 cuboctahedra. All Ni–Al bond lengths are 2.92 Å. Al is bonded to five Y and three equivalent Ni atoms to form distorted AlY5Ni3 hexagonal bipyramids that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with nine NiY6Ni6 cuboctahedra, edges with three equivalent YAl3Ni9 cuboctahedra, edges with three equivalent NiY3Al3Ni6 cuboctahedra, and edges with six equivalent AlY5Ni3 hexagonal bipyramids.