Ti3Ta crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Ta(1) atoms to form TiTa4Ti8 cuboctahedra that share corners with twelve equivalent Ti(1)Ta4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Ta4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Ta4Ti8 cuboctahedra, edges with eight equivalent Ta(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ta4Ti8 cuboctahedra, faces with four equivalent Ta(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ta4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to eight equivalent Ti(1) and four equivalent Ta(1) atoms to form TiTa4Ti8 cuboctahedra that share corners with four equivalent Ti(2)Ta4Ti8 cuboctahedra, corners with eight equivalent Ta(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ta4Ti8 cuboctahedra, edges with sixteen equivalent Ti(1)Ta4Ti8 cuboctahedra, faces with four equivalent Ti(2)Ta4Ti8 cuboctahedra, faces with six equivalent Ta(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ta4Ti8 cuboctahedra. Ta(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form TaTi12 cuboctahedra that share corners with four equivalent Ta(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ta4Ti8 cuboctahedra, edges with eight equivalent Ta(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ta4Ti8 cuboctahedra, faces with four equivalent Ta(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ta4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Ta4Ti8 cuboctahedra.
Ti3Ta crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Ta(1) atoms to form TiTa4Ti8 cuboctahedra that share corners with twelve equivalent Ti(1)Ta4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Ta4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Ta4Ti8 cuboctahedra, edges with eight equivalent Ta(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ta4Ti8 cuboctahedra, faces with four equivalent Ta(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ta4Ti8 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.83 Å. All Ti(1)-Ti(2) bond lengths are 2.97 Å. All Ti(1)-Ta(1) bond lengths are 2.97 Å. In the second Ti site, Ti(2) is bonded to eight equivalent Ti(1) and four equivalent Ta(1) atoms to form TiTa4Ti8 cuboctahedra that share corners with four equivalent Ti(2)Ta4Ti8 cuboctahedra, corners with eight equivalent Ta(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ta4Ti8 cuboctahedra, edges with sixteen equivalent Ti(1)Ta4Ti8 cuboctahedra, faces with four equivalent Ti(2)Ta4Ti8 cuboctahedra, faces with six equivalent Ta(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ta4Ti8 cuboctahedra. All Ti(2)-Ta(1) bond lengths are 2.83 Å. Ta(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form TaTi12 cuboctahedra that share corners with four equivalent Ta(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ta4Ti8 cuboctahedra, edges with eight equivalent Ta(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ta4Ti8 cuboctahedra, faces with four equivalent Ta(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ta4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Ta4Ti8 cuboctahedra.