Materials Data on CeZnCo2 by Materials Project

Abstract

CeCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Co, and six Zn atoms. All Ce–Co bond lengths are 3.26 Å. All Ce–Zn bond lengths are 2.99 Å. Co is bonded to five Ce, four equivalent Co, and three Zn atoms to form distorted CoCe5Zn3Co4 cuboctahedra that share corners with two equivalent ZnCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Zn3Co4 cuboctahedra, edges with eight equivalent CoCe5Zn3Co4 cuboctahedra, faces with three equivalent ZnCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.61 Å) Co–Co bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Co atoms to form distorted ZnCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Zn3Co4 cuboctahedra, edges with six equivalent ZnCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Zn3Co4 cuboctahedra.