Materials Data on Ce3Co8Si by Materials Project

Abstract

Ce3Co8Si 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 Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce and eighteen Co atoms. There are six shorter (2.92 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form distorted CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Co6Si cuboctahedra, edges with eight equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.53 Å. The Co–Si bond length is 2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. Si is bonded to six Ce and six equivalent Co atoms to form SiCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co6Si cuboctahedra, edges with six equivalent SiCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra.