Materials Data on Ce2Cu11Au by Materials Project

Abstract

Ce2AuCu11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Au and seventeen Cu atoms. There are one shorter (3.19 Å) and one longer (3.21 Å) Ce–Au bond lengths. There are a spread of Ce–Cu bond distances ranging from 2.90–3.36 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Au and seventeen Cu atoms. Both Ce–Au bond lengths are 3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Au is bonded in a 12-coordinate geometry to four Ce and ten Cu atoms. There are a spread of Au–Cu bond distances ranging from 2.61–3.03 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with ten CuCe3Cu7Au2 cuboctahedra, edges with four CuCe3Cu7Au2 cuboctahedra, and faces with ten CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.78 Å. In the second Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with ten CuCe3Cu9 cuboctahedra, edges with four CuCe3Cu9 cuboctahedra, and faces with ten CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.59 Å. In the third Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, one Au, and six Cu atoms. There are two shorter (2.47 Å) and two longer (3.02 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, two equivalent Au, and six Cu atoms. There are three shorter (2.54 Å) and one longer (2.93 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with eleven CuCe3Cu9 cuboctahedra, edges with five CuCe3Cu9 cuboctahedra, and faces with nine CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.54 Å. In the sixth Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with eleven CuCe3Cu7Au2 cuboctahedra, edges with five CuCe3Cu7Au2 cuboctahedra, and faces with nine CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.74 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, one Au, and seven Cu atoms. Both Cu–Cu bond lengths are 2.96 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and nine Cu atoms. The Cu–Cu bond length is 2.64 Å. In the ninth Cu site, Cu is bonded in a 2-coordinate geometry to four Ce and ten Cu atoms.