DOI: 10.17188/1192582
title: Materials Data on Ce2Zn2Ni5 by Materials Project

description: Ce2Ni5Zn2 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 12-coordinate geometry to nine equivalent Ni and three equivalent Zn atoms. There are six shorter (2.84 Å) and three longer (3.23 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the fourth Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the fifth Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the sixth Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ce, six Ni, and one Zn atom to form distorted NiCe5ZnNi6 cuboctahedra that share corners with eight ZnCe4Zn4Ni4 cuboctahedra, corners with nine equivalent NiCe5ZnNi6 cuboctahedra, edges with four equivalent NiCe5ZnNi6 cuboctahedra, edges with four ZnCe4Zn4Ni4 cuboctahedra, faces with four ZnCe4Zn4Ni4 cuboctahedra, and faces with ten equivalent NiCe5ZnNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. The Ni–Zn bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Ni, and three Zn atoms. All Ni–Zn bond lengths are 2.55 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Ni, and three Zn atoms. All Ni–Zn bond lengths are 2.56 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.52 Å. In the second Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Zn–Ni bond lengths. Both Zn–Zn bond lengths are 2.52 Å. In the third Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Zn–Ni bond lengths. In the fourth Zn site, Zn is bonded to six equivalent Ce and six equivalent Ni atoms to form ZnCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with six equivalent ZnCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5ZnNi6 cuboctahedra. In the fifth Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.52 Å.