Lu5Ni2Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Ni(1) and two equivalent Bi(1) atoms to form distorted LuNi4Bi2 octahedra that share corners with six equivalent Lu(1)Ni4Bi2 octahedra, corners with sixteen equivalent Lu(2)Ni3Bi2 square pyramids, and faces with eight equivalent Lu(2)Ni3Bi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-50°. In the second Lu site, Lu(2) is bonded to three equivalent Ni(1) and two equivalent Bi(1) atoms to form distorted LuNi3Bi2 square pyramids that share corners with four equivalent Lu(1)Ni4Bi2 octahedra, corners with twelve equivalent Lu(2)Ni3Bi2 square pyramids, edges with seven equivalent Lu(2)Ni3Bi2 square pyramids, faces with two equivalent Lu(1)Ni4Bi2 octahedra, and  a faceface with one Lu(2)Ni3Bi2 square pyramid. The corner-sharing octahedral tilt angles range from 42-60°. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Lu(1) and six equivalent Lu(2) atoms. Bi(1) is bonded in a 10-coordinate geometry to two equivalent Lu(1) and eight equivalent Lu(2) atoms.
Lu5Ni2Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Ni(1) and two equivalent Bi(1) atoms to form distorted LuNi4Bi2 octahedra that share corners with six equivalent Lu(1)Ni4Bi2 octahedra, corners with sixteen equivalent Lu(2)Ni3Bi2 square pyramids, and faces with eight equivalent Lu(2)Ni3Bi2 square pyramids. The corner-sharing octahedral tilt angles range from 0-50°. All Lu(1)-Ni(1) bond lengths are 2.88 Å. Both Lu(1)-Bi(1) bond lengths are 3.37 Å. In the second Lu site, Lu(2) is bonded to three equivalent Ni(1) and two equivalent Bi(1) atoms to form distorted LuNi3Bi2 square pyramids that share corners with four equivalent Lu(1)Ni4Bi2 octahedra, corners with twelve equivalent Lu(2)Ni3Bi2 square pyramids, edges with seven equivalent Lu(2)Ni3Bi2 square pyramids, faces with two equivalent Lu(1)Ni4Bi2 octahedra, and  a faceface with one Lu(2)Ni3Bi2 square pyramid. The corner-sharing octahedral tilt angles range from 42-60°. There are two shorter (2.79 Å) and one longer (2.83 Å) Lu(2)-Ni(1) bond length. Both Lu(2)-Bi(1) bond lengths are 3.21 Å. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Lu(1) and six equivalent Lu(2) atoms. Bi(1) is bonded in a 10-coordinate geometry to two equivalent Lu(1) and eight equivalent Lu(2) atoms.