TiH2 crystallizes in the tetragonal P4/nmm space group. Ti(1) is bonded in a 9-coordinate geometry to four equivalent H(1) and five equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form HTi4 tetrahedra that share corners with twelve equivalent H(2)Ti5 square pyramids, corners with four equivalent H(1)Ti4 tetrahedra, edges with four equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. In the second H site, H(2) is bonded to five equivalent Ti(1) atoms to form distorted HTi5 square pyramids that share corners with four equivalent H(2)Ti5 square pyramids, corners with twelve equivalent H(1)Ti4 tetrahedra, edges with eight equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra.
TiH2 crystallizes in the tetragonal P4/nmm space group. Ti(1) is bonded in a 9-coordinate geometry to four equivalent H(1) and five equivalent H(2) atoms. All Ti(1)-H(1) bond lengths are 1.94 Å. There is one shorter (1.89 Å) and four longer (2.10 Å) Ti(1)-H(2) bond lengths. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form HTi4 tetrahedra that share corners with twelve equivalent H(2)Ti5 square pyramids, corners with four equivalent H(1)Ti4 tetrahedra, edges with four equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. In the second H site, H(2) is bonded to five equivalent Ti(1) atoms to form distorted HTi5 square pyramids that share corners with four equivalent H(2)Ti5 square pyramids, corners with twelve equivalent H(1)Ti4 tetrahedra, edges with eight equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra.