Materials Data on Ti3Sn by Materials Project

Abstract

Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted see-saw-like geometry to eight equivalent Ti and four equivalent Sn atoms. There are a spread of Ti–Ti bond distances ranging from 2.96–3.02 Å. All Ti–Sn bond lengths are 2.88 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with ten equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.98 Å. There are a spread of Ti–Sn bond distances ranging from 2.94–3.07 Å. Sn is bonded to twelve Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with eight equivalent TiTi8Sn4 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent TiTi8Sn4 cuboctahedra, and faces with eight equivalent SnTi12 cuboctahedra.