Materials Data on Nd5Ir3 by Materials Project

Abstract

Nd5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to five Ir atoms to form distorted NdIr5 trigonal bipyramids that share corners with four equivalent NdIr4 tetrahedra, corners with eleven equivalent NdIr5 trigonal bipyramids, an edgeedge with one NdIr4 tetrahedra, edges with six equivalent NdIr5 trigonal bipyramids, and faces with two equivalent NdIr5 trigonal bipyramids. There are a spread of Nd–Ir bond distances ranging from 2.98–3.28 Å. In the second Nd site, Nd is bonded to four equivalent Ir atoms to form NdIr4 tetrahedra that share corners with sixteen equivalent NdIr5 trigonal bipyramids, edges with two equivalent NdIr4 tetrahedra, and edges with four equivalent NdIr5 trigonal bipyramids. All Nd–Ir bond lengths are 2.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Nd atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Nd atoms.