Materials Data on Ce2Zn3Cu7 by Materials Project

Abstract

Ce2Cu7Zn3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.33 Å. There are two shorter (3.29 Å) and four longer (3.32 Å) Ce–Zn bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four equivalent CuCe4Zn2Cu6 cuboctahedra, edges with six ZnCe4ZnCu7 cuboctahedra, faces with four equivalent ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. There are four shorter (2.56 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Zn bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four Zn atoms to form distorted CuCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4ZnCu7 cuboctahedra, corners with twelve CuCe4Zn2Cu6 cuboctahedra, edges with two equivalent CuCe4Zn2Cu6 cuboctahedra, edges with eight ZnCe4ZnCu7 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.57 Å. In the third Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with eight CuCe4Zn4Cu4 cuboctahedra, corners with eight ZnCe4ZnCu7 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. Both Cu–Zn bond lengths are 2.54 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Cu, and four Zn atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–Zn bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four Cu, and two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ce, seven Cu, and one Zn atom to form distorted ZnCe4ZnCu7 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. The Zn–Zn bond length is 2.61 Å. In the second Zn site, Zn is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted ZnCe4Zn2Cu6 cuboctahedra that share corners with six ZnCe4ZnCu7 cuboctahedra, corners with ten CuCe4Zn2Cu6 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn4Cu4 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra.