Materials Data on Er5Ir3 by Materials Project

Abstract

Er5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to five Ir atoms to form distorted ErIr5 trigonal bipyramids that share corners with four equivalent ErIr4 tetrahedra, corners with eleven equivalent ErIr5 trigonal bipyramids, an edgeedge with one ErIr4 tetrahedra, edges with six equivalent ErIr5 trigonal bipyramids, and faces with two equivalent ErIr5 trigonal bipyramids. There are a spread of Er–Ir bond distances ranging from 2.87–3.11 Å. In the second Er site, Er is bonded to four equivalent Ir atoms to form ErIr4 tetrahedra that share corners with sixteen equivalent ErIr5 trigonal bipyramids, edges with two equivalent ErIr4 tetrahedra, and edges with four equivalent ErIr5 trigonal bipyramids. All Er–Ir bond lengths are 2.83 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Er atoms.