Fe3Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to eight Fe(1,1) and four equivalent Sn(1) atoms to form distorted FeFe8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sn4 cuboctahedra; edges with six equivalent Sn(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Fe8Sn4 cuboctahedra; faces with four equivalent Sn(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Sn4 cuboctahedra. In the second Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Sn(1) atoms to form distorted FeFe8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sn4 cuboctahedra; edges with six equivalent Sn(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Sn4 cuboctahedra; faces with four equivalent Sn(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Sn4 cuboctahedra. Sn(1) is bonded to twelve Fe(1,1) atoms to form SnFe12 cuboctahedra that share corners with six equivalent Sn(1)Fe12 cuboctahedra; corners with twelve Fe(1,1)Fe8Sn4 cuboctahedra; edges with eighteen Fe(1,1)Fe8Sn4 cuboctahedra; faces with eight equivalent Sn(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1)Fe8Sn4 cuboctahedra.
Fe3Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to eight Fe(1,1) and four equivalent Sn(1) atoms to form distorted FeFe8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sn4 cuboctahedra; edges with six equivalent Sn(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Fe8Sn4 cuboctahedra; faces with four equivalent Sn(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Sn4 cuboctahedra. There are a spread of Fe(1)-Fe(1,1) bond distances ranging from 2.48-3.00 Å. There are two shorter (2.75 Å) and two longer (2.77 Å) Fe(1)-Sn(1) bond lengths. In the second Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Sn(1) atoms to form distorted FeFe8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sn4 cuboctahedra; edges with six equivalent Sn(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Sn4 cuboctahedra; faces with four equivalent Sn(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1)Fe8Sn4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.77 Å) Fe(1)-Sn(1) bond lengths. Sn(1) is bonded to twelve Fe(1,1) atoms to form SnFe12 cuboctahedra that share corners with six equivalent Sn(1)Fe12 cuboctahedra; corners with twelve Fe(1,1)Fe8Sn4 cuboctahedra; edges with eighteen Fe(1,1)Fe8Sn4 cuboctahedra; faces with eight equivalent Sn(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1)Fe8Sn4 cuboctahedra.