Ti4H3 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 3-coordinate geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H(3) is bonded to four equivalent Ti(1) atoms to form corner-sharing HTi4 tetrahedra.
Ti4H3 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 3-coordinate geometry to one H(1), one H(2), and one H(3) atom. The Ti(1)-H(1) bond length is 1.90 Å. The Ti(1)-H(2) bond length is 1.85 Å. The Ti(1)-H(3) bond length is 1.85 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H(3) is bonded to four equivalent Ti(1) atoms to form corner-sharing HTi4 tetrahedra.