Materials Data on Cu3Sn by Materials Project

Abstract

Cu3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen equivalent CuCu8Sn4 cuboctahedra, edges with six equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.95 Å. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to eight equivalent Cu and four equivalent Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six equivalent SnCu12 cuboctahedra, edges with twelve equivalent CuCu8Sn4 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with six equivalent SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with eight equivalent SnCu12 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra.