Materials Data on CeIn5Ir by Materials Project

Abstract

CeIrIn5 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 four equivalent CeIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. There are eight shorter (3.29 Å) and four longer (3.34 Å) Ce–In bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are two 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 3.29 Å. In the second In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra.