Materials Data on Ti3Sn by Materials Project

Abstract

Ti3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with fourteen equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Sn4 cuboctahedra. There are six shorter (2.91 Å) and two longer (3.00 Å) Ti–Ti bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Ti–Sn bond lengths. Sn is bonded to twelve equivalent Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with twelve equivalent TiTi8Sn4 cuboctahedra, edges with eighteen equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra.