Materials Data on Ta2Co3Si by Materials Project

Abstract

Ta2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.88 Å) and three longer (2.94 Å) Ta–Ta bond lengths. There are three shorter (2.72 Å) and six longer (2.82 Å) Ta–Co bond lengths. All Ta–Si bond lengths are 2.84 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Si atoms to form CoTa6Co4Si2 cuboctahedra that share corners with four equivalent SiTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent CoTa6Co4Si2 cuboctahedra, faces with six equivalent SiTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Ta and six equivalent Co atoms to form SiTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent SiTa6Co6 cuboctahedra, faces with two equivalent SiTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Co4Si2 cuboctahedra.