Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted see-saw-like geometry to eight equivalent Ti(2) and four equivalent Sn(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Sn(1) atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ti12 cuboctahedra, corners with ten equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ti12 cuboctahedra, faces with four equivalent Sn(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(2) atoms to form SnTi12 cuboctahedra that share corners with six equivalent Sn(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra, faces with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, and faces with eight equivalent Sn(1)Ti12 cuboctahedra.
Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted see-saw-like geometry to eight equivalent Ti(2) and four equivalent Sn(1) atoms. There are four shorter (2.96 Å) and four longer (2.99 Å) Ti(1)-Ti(2) bond lengths. All Ti(1)-Sn(1) bond lengths are 2.87 Å. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Sn(1) atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ti12 cuboctahedra, corners with ten equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ti12 cuboctahedra, faces with four equivalent Sn(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra. There are a spread of Ti(2)-Ti(2) bond distances ranging from 2.77-2.97 Å. There are a spread of Ti(2)-Sn(1) bond distances ranging from 2.93-3.05 Å. Sn(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(2) atoms to form SnTi12 cuboctahedra that share corners with six equivalent Sn(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra, faces with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, and faces with eight equivalent Sn(1)Ti12 cuboctahedra.