Materials Data on Ce2In8Ir by Materials Project

Abstract

Ce2IrIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with eight equivalent CeIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with five equivalent CeIn12 cuboctahedra, and faces with eight InCe4In8 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.29–3.41 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.81 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.32 Å. In the second In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with eight equivalent InCe4In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with nine InCe4In8 cuboctahedra. All In–In bond lengths are 3.38 Å. In the third In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.36 Å.