Materials Data on Y5Ni2Sb by Materials Project

Abstract

Y5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted YNi4Sb2 octahedra that share corners with six equivalent YNi4Sb2 octahedra, corners with sixteen equivalent YNi3Sb2 trigonal bipyramids, and faces with eight equivalent YNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–52°. All Y–Ni bond lengths are 3.01 Å. Both Y–Sb bond lengths are 3.41 Å. In the second Y site, Y is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted YNi3Sb2 trigonal bipyramids that share corners with four equivalent YNi4Sb2 octahedra, corners with twelve equivalent YNi3Sb2 trigonal bipyramids, edges with seven equivalent YNi3Sb2 trigonal bipyramids, faces with two equivalent YNi4Sb2 octahedra, and a faceface with one YNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.89 Å) and one longer (2.98 Å) Y–Ni bond lengths. Both Y–Sb bond lengths are 3.26 Å. Ni is bonded in a 9-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.76 Å. Sb is bonded in a 10-coordinate geometry to ten Y atoms.