Materials Data on Co3Sn by Materials Project

Abstract

Co3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Sn atoms to form CoCo8Sn4 cuboctahedra that share corners with four equivalent SnCo12 cuboctahedra, corners with fourteen CoCo8Sn4 cuboctahedra, edges with six equivalent SnCo12 cuboctahedra, edges with twelve CoCo8Sn4 cuboctahedra, faces with four equivalent SnCo12 cuboctahedra, and faces with sixteen CoCo8Sn4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.52–2.80 Å. All Co–Sn bond lengths are 2.66 Å. In the second Co site, Co is bonded to eight Co and four equivalent Sn atoms to form CoCo8Sn4 cuboctahedra that share corners with four equivalent SnCo12 cuboctahedra, corners with fourteen CoCo8Sn4 cuboctahedra, edges with six equivalent SnCo12 cuboctahedra, edges with twelve CoCo8Sn4 cuboctahedra, faces with four equivalent SnCo12 cuboctahedra, and faces with sixteen CoCo8Sn4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.52–2.80 Å. All Co–Sn bond lengths are 2.66 Å. In the third Co site, Co is bonded to eight Co and four equivalent Sn atoms to form CoCo8Sn4 cuboctahedra that share corners with four equivalent SnCo12 cuboctahedra, corners with fourteen CoCo8Sn4 cuboctahedra, edges with six equivalent SnCo12 cuboctahedra, edges with twelve CoCo8Sn4 cuboctahedra, faces with four equivalent SnCo12 cuboctahedra, and faces with sixteen CoCo8Sn4 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. Sn is bonded to twelve Co atoms to form SnCo12 cuboctahedra that share corners with six equivalent SnCo12 cuboctahedra, corners with twelve CoCo8Sn4 cuboctahedra, edges with eighteen CoCo8Sn4 cuboctahedra, faces with eight equivalent SnCo12 cuboctahedra, and faces with twelve CoCo8Sn4 cuboctahedra.