Materials Data on Ho5Ir3 by Materials Project

Abstract

Ho5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to five Ir atoms to form distorted HoIr5 trigonal bipyramids that share corners with four equivalent HoIr4 tetrahedra, corners with eleven equivalent HoIr5 trigonal bipyramids, an edgeedge with one HoIr4 tetrahedra, edges with six equivalent HoIr5 trigonal bipyramids, and faces with two equivalent HoIr5 trigonal bipyramids. There are a spread of Ho–Ir bond distances ranging from 2.88–3.12 Å. In the second Ho site, Ho is bonded to four equivalent Ir atoms to form HoIr4 tetrahedra that share corners with sixteen equivalent HoIr5 trigonal bipyramids, edges with two equivalent HoIr4 tetrahedra, and edges with four equivalent HoIr5 trigonal bipyramids. All Ho–Ir bond lengths are 2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Ho atoms.