Ti3Nb crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing TiTi12 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Ti(2), and three equivalent Nb(1) atoms. Nb(1) is bonded in a 4-coordinate geometry to six equivalent Ti(2) atoms.
Ti3Nb crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing TiTi12 cuboctahedra. There are four shorter (2.90 Å) and two longer (3.21 Å) Ti(1)-Ti(1) bond lengths. There are four shorter (2.81 Å) and two longer (2.93 Å) Ti(1)-Ti(2) bond lengths. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Ti(2), and three equivalent Nb(1) atoms. All Ti(2)-Ti(2) bond lengths are 2.90 Å. There are two shorter (2.80 Å) and one longer (3.12 Å) Ti(2)-Nb(1) bond length. Nb(1) is bonded in a 4-coordinate geometry to six equivalent Ti(2) atoms.