Materials Data on Ti2H3Pd by Materials Project

Abstract

Ti2PdH3 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 8-coordinate geometry to eight H atoms. There are four shorter (1.94 Å) and four longer (2.08 Å) Ti–H bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.80 Å. All Ti–H bond lengths are 1.90 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. In the second Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.78 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ti atoms to form HTi4 tetrahedra that share corners with four equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with two equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.