Materials Data on Ti2SiNi3 by Materials Project

Ti2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.87 Å) and three longer (2.91 Å) Ti–Ti bond lengths. There are three shorter (2.68 Å) and six longer (2.80 Å) Ti–Ni bond lengths. All Ti–Si bond lengths are 2.80 Å. Ni is bonded to six equivalent Ti, four equivalent Ni, and two equivalent Si atoms to form NiTi6Si2Ni4 cuboctahedra that share corners with four equivalent SiTi6Ni6 cuboctahedra, corners with fourteen equivalent NiTi6Si2Ni4 cuboctahedra, edges with six equivalent NiTi6Si2Ni4 cuboctahedra, faces with six equivalent SiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi6Si2Ni4 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.45 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. Si is bonded to six equivalent Ti and six equivalent Ni atoms to form SiTi6Ni6 cuboctahedra that share corners with twelve equivalent NiTi6Si2Ni4 cuboctahedra, edges with six equivalent SiTi6Ni6 cuboctahedra, faces with two equivalent SiTi6Ni6 cuboctahedra, and faces with eighteen equivalent NiTi6Si2Ni4 cuboctahedra.