Materials Data on Ce4CoSi6Au by Materials Project

Abstract

Ce4CoAuSi6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve Si+2.67- atoms to form CeSi12 cuboctahedra that share edges with twelve equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with six equivalent CeSi8 hexagonal bipyramids. There are six shorter (3.08 Å) and six longer (3.20 Å) Ce–Si bond lengths. In the second Ce3+ site, Ce3+ is bonded to eight Si+2.67- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent CeSi8 hexagonal bipyramids, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with two equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.07 Å) and four longer (3.22 Å) Ce–Si bond lengths. Co2+ is bonded in a trigonal planar geometry to three equivalent Si+2.67- atoms. All Co–Si bond lengths are 2.29 Å. Au2+ is bonded in a trigonal planar geometry to three equivalent Si+2.67- atoms. All Au–Si bond lengths are 2.44 Å. There are two inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to six Ce3+, one Co2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si+2.67- site, Si+2.67- is bonded in a distorted single-bond geometry to six Ce3+, one Au2+, and two equivalent Si+2.67- atoms.