Materials Data on Ag3Sn by Materials Project

Abstract

Ag3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Sn atoms to form AgAg8Sn4 cuboctahedra that share corners with four equivalent SnAg12 cuboctahedra, corners with fourteen AgAg8Sn4 cuboctahedra, edges with six equivalent SnAg12 cuboctahedra, edges with twelve AgAg8Sn4 cuboctahedra, faces with four equivalent SnAg12 cuboctahedra, and faces with sixteen AgAg8Sn4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.99–3.09 Å. There are three shorter (3.02 Å) and one longer (3.07 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded to eight equivalent Ag and four equivalent Sn atoms to form AgAg8Sn4 cuboctahedra that share corners with eight equivalent SnAg12 cuboctahedra, corners with ten AgAg8Sn4 cuboctahedra, edges with eighteen AgAg8Sn4 cuboctahedra, faces with six equivalent SnAg12 cuboctahedra, and faces with fourteen AgAg8Sn4 cuboctahedra. There are two shorter (2.99 Å) and two longer (3.06 Å) Ag–Sn bond lengths. Sn is bonded to twelve Ag atoms to form SnAg12 cuboctahedra that share corners with two equivalent SnAg12 cuboctahedra, corners with sixteen AgAg8Sn4 cuboctahedra, edges with six equivalent SnAg12 cuboctahedra, edges with twelve equivalent AgAg8Sn4 cuboctahedra, faces with six equivalent SnAg12 cuboctahedra, and faces with fourteen AgAg8Sn4 cuboctahedra.