Materials Data on Co3S by Materials Project

Abstract

Co3S is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent S atoms to form distorted CoCo8S4 cuboctahedra that share corners with four equivalent SCo12 cuboctahedra, corners with fourteen equivalent CoCo8S4 cuboctahedra, edges with six equivalent SCo12 cuboctahedra, edges with twelve equivalent CoCo8S4 cuboctahedra, faces with four equivalent SCo12 cuboctahedra, and faces with sixteen equivalent CoCo8S4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.60 Å. There are two shorter (2.46 Å) and two longer (2.58 Å) Co–S bond lengths. S is bonded to twelve equivalent Co atoms to form SCo12 cuboctahedra that share corners with six equivalent SCo12 cuboctahedra, corners with twelve equivalent CoCo8S4 cuboctahedra, edges with eighteen equivalent CoCo8S4 cuboctahedra, faces with eight equivalent SCo12 cuboctahedra, and faces with twelve equivalent CoCo8S4 cuboctahedra.