Ti4H5 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 5-coordinate geometry to one H(3), two equivalent H(1), and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the second H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the third H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.
Ti4H5 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 5-coordinate geometry to one H(3), two equivalent H(1), and two equivalent H(2) atoms. The Ti(1)-H(3) bond length is 1.92 Å. Both Ti(1)-H(1) bond lengths are 1.89 Å. Both Ti(1)-H(2) bond lengths are 1.86 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the second H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the third H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.