Materials Data on Y5Ir3 by Materials Project

Abstract

Y5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ir atoms to form distorted YIr5 trigonal bipyramids that share corners with four equivalent YIr4 tetrahedra, corners with eleven equivalent YIr5 trigonal bipyramids, an edgeedge with one YIr4 tetrahedra, edges with six equivalent YIr5 trigonal bipyramids, and faces with two equivalent YIr5 trigonal bipyramids. There are a spread of Y–Ir bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded to four equivalent Ir atoms to form YIr4 tetrahedra that share corners with sixteen equivalent YIr5 trigonal bipyramids, edges with two equivalent YIr4 tetrahedra, and edges with four equivalent YIr5 trigonal bipyramids. All Y–Ir bond lengths are 2.86 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Y atoms.