Materials Data on Ti3Si by Materials Project

Abstract

Ti3Si 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 Si atoms to form distorted TiTi8Si4 cuboctahedra that share corners with four equivalent SiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Si4 cuboctahedra, edges with six equivalent SiTi12 cuboctahedra, edges with twelve equivalent TiTi8Si4 cuboctahedra, faces with four equivalent SiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Si4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.74–2.90 Å. There are two shorter (2.76 Å) and two longer (2.82 Å) Ti–Si bond lengths. Si is bonded to twelve equivalent Ti atoms to form SiTi12 cuboctahedra that share corners with six equivalent SiTi12 cuboctahedra, corners with twelve equivalent TiTi8Si4 cuboctahedra, edges with eighteen equivalent TiTi8Si4 cuboctahedra, faces with eight equivalent SiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Si4 cuboctahedra.