Materials Data on Ce3(CuGe)4 by Materials Project

Abstract

Ce3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ge atoms to form distorted edge-sharing CeGe6 octahedra. There are four shorter (3.00 Å) and two longer (3.06 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.05 Å) and two longer (3.11 Å) Ce–Cu bond lengths. There are two shorter (3.06 Å) and four longer (3.14 Å) Ce–Ge bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Ce, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Ge bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Ce and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.54 Å.