Materials Data on Ce3Co8Si by Materials Project

Abstract

Ce3Co8Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.87–3.05 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Si atoms. There are three shorter (2.88 Å) and twelve longer (3.13 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 2.88 Å. 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 CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe3Co6 cuboctahedra, corners with nineteen CoCe3Co6 cuboctahedra, edges with two equivalent SiCe3Co6 cuboctahedra, edges with ten CoCe3Co6 cuboctahedra, a faceface with one SiCe3Co6 cuboctahedra, and faces with fifteen CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.51 Å. The Co–Si bond length is 2.38 Å. In the second Co site, Co is bonded to three equivalent Ce and six equivalent Co atoms to form distorted CoCe3Co6 cuboctahedra that share corners with three equivalent SiCe3Co6 cuboctahedra, corners with twenty-four CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe3Co6 cuboctahedra, and faces with six equivalent CoCe5Co6Si cuboctahedra. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with eighteen CoCe3Co6 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, faces with two equivalent SiCe3Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra. Si is bonded to three equivalent Ce and six equivalent Co atoms to form distorted SiCe3Co6 cuboctahedra that share corners with six equivalent SiCe3Co6 cuboctahedra, corners with fifteen CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, and faces with eleven CoCe3Co6 cuboctahedra.