Materials Data on Er16In4Ir4O by Materials Project

Abstract

Er16Ir4In4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Er–Ir bond lengths are 2.82 Å. All Er–In bond lengths are 3.42 Å. In the second Er site, Er is bonded in a single-bond geometry to two equivalent In and one O atom. Both Er–In bond lengths are 3.19 Å. The Er–O bond length is 2.49 Å. In the third Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 2.78 Å. Both Er–In bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to six Er atoms. In is bonded to nine Er and three equivalent In atoms to form distorted InEr9In3 cuboctahedra that share corners with three equivalent InEr9In3 cuboctahedra, faces with three equivalent InEr9In3 cuboctahedra, and a faceface with one OEr6 octahedra. All In–In bond lengths are 3.19 Å. O is bonded to six equivalent Er atoms to form OEr6 octahedra that share faces with four equivalent InEr9In3 cuboctahedra.