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TiH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to four equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
TiH2 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to four equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
TiH crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Ti–H bond lengths are 1.87 Å. H is bonded to four equivalent Ti atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.
TiH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–H bond lengths are 2.12 Å. H is bonded to six equivalent Ti atoms to form a mixture of distorted edge and corner-sharing HTi6 pentagonal pyramids.
Ti4H5 is Matlockite-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Ti–H bond distances ranging from 1.87–1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
Ti4H3 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three H atoms. There is two shorter (1.86 Å) and one longer (1.92 Å) Ti–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H is bonded to four equivalent Ti atoms to form corner-sharing HTi4 tetrahedra.
TiH2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ti–H bond distances ranging from 1.90–2.10 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ti2+ atoms to form HTi4 tetrahedra that share corners with twelve equivalent HTi5 square pyramids, corners with four equivalent HTi4 tetrahedra, edges with four equivalent HTi5 square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ti2+ atoms to form distorted HTi5 square pyramids that share corners with four equivalent HTi5 square pyramids, corners with twelve equivalent HTi4 tetrahedra, edges with eight equivalent HTi5 square pyramids, and edges with four equivalent HTi4 tetrahedra.