Materials Data on Ti2H2Pd by Materials Project

Abstract

Ti2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Pd and five equivalent H atoms to form distorted TiH5Pd4 square pyramids that share corners with four equivalent TiH5Pd4 square pyramids, corners with eight equivalent HTi5Pd square pyramids, edges with twelve equivalent TiH5Pd4 square pyramids, and faces with five equivalent TiH5Pd4 square pyramids. All Ti–Pd bond lengths are 2.84 Å. There is one shorter (1.93 Å) and four longer (2.05 Å) Ti–H bond length. Pd is bonded in a 10-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.86 Å. Both Pd–H bond lengths are 2.33 Å. H is bonded to five equivalent Ti and one Pd atom to form distorted HTi5Pd square pyramids that share corners with five equivalent HTi5Pd square pyramids, corners with eight equivalent TiH5Pd4 square pyramids, and edges with eight equivalent HTi5Pd square pyramids.