Materials Data on Fe3Sn by Materials Project

Abstract

Fe3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Sn atoms to form distorted FeFe8Sn4 cuboctahedra that share corners with four equivalent SnFe12 cuboctahedra, corners with fourteen FeFe8Sn4 cuboctahedra, edges with six equivalent SnFe12 cuboctahedra, edges with twelve FeFe8Sn4 cuboctahedra, faces with four equivalent SnFe12 cuboctahedra, and faces with sixteen FeFe8Sn4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–3.00 Å. There are two shorter (2.75 Å) and two longer (2.77 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded to eight equivalent Fe and four equivalent Sn atoms to form distorted FeFe8Sn4 cuboctahedra that share corners with four equivalent SnFe12 cuboctahedra, corners with fourteen FeFe8Sn4 cuboctahedra, edges with six equivalent SnFe12 cuboctahedra, edges with twelve equivalent FeFe8Sn4 cuboctahedra, faces with four equivalent SnFe12 cuboctahedra, and faces with sixteen FeFe8Sn4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.77 Å) Fe–Sn bond lengths. Sn is bonded to twelve Fe atoms to form SnFe12 cuboctahedra that share corners with six equivalent SnFe12 cuboctahedra, corners with twelve FeFe8Sn4 cuboctahedra, edges with eighteen FeFe8Sn4 cuboctahedra, faces with eight equivalent SnFe12 cuboctahedra, and faces with twelve FeFe8Sn4 cuboctahedra.