Al3NiTi2 crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Ti(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. Ni(1) is bonded to six equivalent Ti(1) and six equivalent Al(1) atoms to form distorted NiTi6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Ti6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Ti6Al6 cuboctahedra, faces with two equivalent Ni(1)Ti6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Ti6Al4Ni2 cuboctahedra. Al(1) is bonded to six equivalent Ti(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlTi6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Ti6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Ti6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Ti6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Ti6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Ti6Al4Ni2 cuboctahedra.
Al3NiTi2 crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Ti(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. There is one shorter (2.88 Å) and three longer (3.14 Å) Ti(1)-Ti(1) bond lengths. All Ti(1)-Ni(1) bond lengths are 3.00 Å. There are three shorter (2.88 Å) and six longer (2.94 Å) Ti(1)-Al(1) bond lengths. Ni(1) is bonded to six equivalent Ti(1) and six equivalent Al(1) atoms to form distorted NiTi6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Ti6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Ti6Al6 cuboctahedra, faces with two equivalent Ni(1)Ti6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Ti6Al4Ni2 cuboctahedra. All Ni(1)-Al(1) bond lengths are 2.46 Å. Al(1) is bonded to six equivalent Ti(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlTi6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Ti6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Ti6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Ti6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Ti6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Ti6Al4Ni2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.58 Å) Al(1)-Al(1) bond lengths.