Materials Data on Tm5Ir3 by Materials Project

Abstract

Tm5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to five Ir atoms to form distorted TmIr5 trigonal bipyramids that share corners with four equivalent TmIr4 tetrahedra, corners with eleven equivalent TmIr5 trigonal bipyramids, an edgeedge with one TmIr4 tetrahedra, edges with six equivalent TmIr5 trigonal bipyramids, and faces with two equivalent TmIr5 trigonal bipyramids. There are a spread of Tm–Ir bond distances ranging from 2.86–3.09 Å. In the second Tm site, Tm is bonded to four equivalent Ir atoms to form TmIr4 tetrahedra that share corners with sixteen equivalent TmIr5 trigonal bipyramids, edges with two equivalent TmIr4 tetrahedra, and edges with four equivalent TmIr5 trigonal bipyramids. All Tm–Ir bond lengths are 2.82 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tm atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tm atoms.