Materials Data on Ti4H3Pd2 by Materials Project

Abstract

Ti4Pd2H3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.87 Å. All Ti–H bond lengths are 2.03 Å. In the second Ti site, Ti is bonded in a linear geometry to two H atoms. There are one shorter (1.89 Å) and one longer (2.20 Å) Ti–H bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Pd–H bond lengths are 2.02 Å. In the second Pd site, Pd is bonded in a 2-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 2.24 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ti and four equivalent Pd atoms to form HTi2Pd4 octahedra that share corners with four equivalent HTi2Pd4 octahedra, corners with two equivalent HTi5Pd square pyramids, and edges with four equivalent HTi2Pd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share a cornercorner with one HTi2Pd4 octahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids. The corner-sharing octahedral tilt angles are 0°.