Cu3Sn crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. In the second Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. In the third Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. Sn(1) is bonded to twelve Cu(1,1,1) atoms to form SnCu12 cuboctahedra that share corners with six equivalent Sn(1)Cu12 cuboctahedra; corners with twelve Cu(1,1)Cu8Sn4 cuboctahedra; edges with eighteen Cu(1,1,1)Cu8Sn4 cuboctahedra; faces with eight equivalent Sn(1)Cu12 cuboctahedra; and faces with twelve Cu(1,1,1)Cu8Sn4 cuboctahedra.
Cu3Sn crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. There are a spread of Cu(1)-Cu(1,1) bond distances ranging from 2.57-2.93 Å. There are two shorter (2.73 Å) and two longer (2.76 Å) Cu(1)-Sn(1) bond lengths. In the second Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. Both Cu(1)-Cu(1) bond lengths are 2.60 Å. There are two shorter (2.73 Å) and two longer (2.76 Å) Cu(1)-Sn(1) bond lengths. In the third Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent Sn(1) atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)Cu8Sn4 cuboctahedra; edges with six equivalent Sn(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)Cu8Sn4 cuboctahedra; faces with four equivalent Sn(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1,1)Cu8Sn4 cuboctahedra. There are a spread of Cu(1)-Cu(1) bond distances ranging from 2.57-2.93 Å. There are two shorter (2.73 Å) and two longer (2.76 Å) Cu(1)-Sn(1) bond lengths. Sn(1) is bonded to twelve Cu(1,1,1) atoms to form SnCu12 cuboctahedra that share corners with six equivalent Sn(1)Cu12 cuboctahedra; corners with twelve Cu(1,1)Cu8Sn4 cuboctahedra; edges with eighteen Cu(1,1,1)Cu8Sn4 cuboctahedra; faces with eight equivalent Sn(1)Cu12 cuboctahedra; and faces with twelve Cu(1,1,1)Cu8Sn4 cuboctahedra.