Materials Data on Ce2Zn2Cu5 by Materials Project

Abstract

Ce2Cu5Zn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Zn atoms. There are six shorter (3.07 Å) and three longer (3.12 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five Ce, six Cu, and one Zn atom to form distorted CuCe5ZnCu6 cuboctahedra that share corners with eight ZnCe4Zn4Cu4 cuboctahedra, corners with nine equivalent CuCe5ZnCu6 cuboctahedra, edges with four equivalent CuCe5ZnCu6 cuboctahedra, edges with four ZnCe4Zn4Cu4 cuboctahedra, faces with four ZnCe4Zn4Cu4 cuboctahedra, and faces with ten equivalent CuCe5ZnCu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.62 Å. The Cu–Zn bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.59 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded to six equivalent Ce and six equivalent Cu atoms to form ZnCe6Cu6 cuboctahedra that share corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with six equivalent ZnCe6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe5ZnCu6 cuboctahedra. In the third Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. All Zn–Zn bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. In the sixth Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Zn–Cu bond lengths. All Zn–Zn bond lengths are 2.61 Å.