DOE OSTI2020
Zr2PdH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to four equivalent Pd and five H atoms. All Zr–Pd bond lengths are 3.00 Å. There are one shorter (1.97 Å) and four longer (2.12 Å) Zr–H bond lengths. Pd is bonded to eight equivalent Zr and four equivalent H atoms to form PdZr8H4 cuboctahedra that share corners with sixteen equivalent HZr4 tetrahedra, edges with eight equivalent HZr4 tetrahedra, and faces with eight equivalent PdZr8H4 cuboctahedra. All Pd–H bond lengths are 2.27 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent Zr and four equivalent Pd atoms. In the second H site, H is bonded to four equivalent Zr atoms to form HZr4 tetrahedra that share corners with eight equivalent PdZr8H4 cuboctahedra, corners with four equivalent HZr4 tetrahedra, edges with four equivalent PdZr8H4 cuboctahedra, and edges with four equivalent HZr4 tetrahedra.