Ti5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Cu(1) and five equivalent Bi(1) atoms to form a mixture of distorted face, corner, and edge-sharing TiCu2Bi5 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Bi(1) atoms. Cu(1) is bonded to six equivalent Ti(1) atoms to form distorted face-sharing CuTi6 octahedra. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2) and five equivalent Ti(1) atoms.
Ti5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Cu(1) and five equivalent Bi(1) atoms to form a mixture of distorted face, corner, and edge-sharing TiCu2Bi5 pentagonal bipyramids. Both Ti(1)-Cu(1) bond lengths are 2.60 Å. There are a spread of Ti(1)-Bi(1) bond distances ranging from 2.83-2.97 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Bi(1) atoms. Both Ti(2)-Ti(2) bond lengths are 2.79 Å. All Ti(2)-Bi(1) bond lengths are 2.95 Å. Cu(1) is bonded to six equivalent Ti(1) atoms to form distorted face-sharing CuTi6 octahedra. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2) and five equivalent Ti(1) atoms.