Materials Data on La5Ir3 by Materials Project

Abstract

La5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five Ir atoms to form distorted LaIr5 trigonal bipyramids that share corners with four equivalent LaIr4 tetrahedra, corners with eleven equivalent LaIr5 trigonal bipyramids, an edgeedge with one LaIr4 tetrahedra, edges with six equivalent LaIr5 trigonal bipyramids, and faces with two equivalent LaIr5 trigonal bipyramids. There are a spread of La–Ir bond distances ranging from 3.01–3.31 Å. In the second La site, La is bonded to four equivalent Ir atoms to form LaIr4 tetrahedra that share corners with sixteen equivalent LaIr5 trigonal bipyramids, edges with two equivalent LaIr4 tetrahedra, and edges with four equivalent LaIr5 trigonal bipyramids. All La–Ir bond lengths are 2.99 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight La atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent La atoms.