Materials Data on Ce2B2Ir5 by Materials Project

Abstract

Ce2Ir5B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce and twelve Ir atoms. The Ce–Ce bond length is 3.20 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.28 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two Ce, twelve Ir, and six B atoms. The Ce–Ce bond length is 3.26 Å. There are six shorter (3.10 Å) and six longer (3.20 Å) Ce–Ir bond lengths. All Ce–B bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to five Ce, one Ir, and two B atoms. The Ir–Ir bond length is 2.74 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four B atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form edge-sharing IrCe6Ir6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms.