DOE OSTI2020
BiTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Bi atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent BiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Bi4 cuboctahedra, edges with six equivalent BiTi12 cuboctahedra, edges with twelve equivalent TiTi8Bi4 cuboctahedra, faces with four equivalent BiTi12 cuboctahedra, and faces with sixteen TiTi8Bi4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.16 Å. There are two shorter (3.00 Å) and two longer (3.02 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Bi atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent BiTi12 cuboctahedra, corners with fourteen TiTi8Bi4 cuboctahedra, edges with six equivalent BiTi12 cuboctahedra, edges with twelve equivalent TiTi8Bi4 cuboctahedra, faces with four equivalent BiTi12 cuboctahedra, and faces with sixteen TiTi8Bi4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.16 Å. There are two shorter (3.00 Å) and two longer (3.02 Å) Ti–Bi bond lengths. Bi is bonded to twelve Ti atoms to form BiTi12 cuboctahedra that share corners with six equivalent BiTi12 cuboctahedra, corners with twelve TiTi8Bi4 cuboctahedra, edges with eighteen TiTi8Bi4 cuboctahedra, faces with eight equivalent BiTi12 cuboctahedra, and faces with twelve TiTi8Bi4 cuboctahedra.