Materials Data on Ti3Nb by Materials Project
Ti3Nb 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 Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–Nb bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form distorted TiTi8Nb4 cuboctahedra that share corners with four equivalent TiTi8Nb4 cuboctahedra, corners with eight equivalent NbTi12 cuboctahedra, edges with twenty-four TiTi8Nb4 cuboctahedra, faces with six equivalent NbTi12 cuboctahedra, and faces with twelve TiTi8Nb4 cuboctahedra. All Ti–Nb bond lengths are 2.80 Å. Nb is bonded to twelve Ti atoms to form NbTi12 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with eight equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra.