Materials Data on CeSi3Ir by Materials Project

Abstract

CeIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.37 Å) Ce–Ir bond lengths. There are eight shorter (3.10 Å) and four longer (3.39 Å) Ce–Si bond lengths. Ir is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Ir, and two equivalent Si atoms.