DOE OSTI2020
Ti3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Ga atoms to form TiTi8Ga4 cuboctahedra that share corners with twelve equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.90 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ga atoms to form distorted TiTi8Ga4 cuboctahedra that share corners with four equivalent TiTi8Ga4 cuboctahedra, corners with eight equivalent GaTi12 cuboctahedra, edges with twenty-four TiTi8Ga4 cuboctahedra, faces with six equivalent GaTi12 cuboctahedra, and faces with twelve TiTi8Ga4 cuboctahedra. All Ti–Ga bond lengths are 2.77 Å. Ga is bonded to twelve Ti atoms to form GaTi12 cuboctahedra that share corners with four equivalent GaTi12 cuboctahedra, corners with eight equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra.