Zr2PdH3 crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded in a 5-coordinate geometry to four equivalent Pd(1), one H(1), and four equivalent H(2) atoms. Pd(1) is bonded to eight equivalent Zr(1) and four equivalent H(1) atoms to form PdZr8H4 cuboctahedra that share corners with sixteen equivalent H(2)Zr4 tetrahedra, edges with eight equivalent H(2)Zr4 tetrahedra, and faces with eight equivalent Pd(1)Zr8H4 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent Zr(1) and four equivalent Pd(1) atoms. In the second H site, H(2) is bonded to four equivalent Zr(1) atoms to form HZr4 tetrahedra that share corners with eight equivalent Pd(1)Zr8H4 cuboctahedra, corners with four equivalent H(2)Zr4 tetrahedra, edges with four equivalent Pd(1)Zr8H4 cuboctahedra, and edges with four equivalent H(2)Zr4 tetrahedra.
Zr2PdH3 crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded in a 5-coordinate geometry to four equivalent Pd(1), one H(1), and four equivalent H(2) atoms. All Zr(1)-Pd(1) bond lengths are 3.00 Å. The Zr(1)-H(1) bond length is 1.97 Å. All Zr(1)-H(2) bond lengths are 2.12 Å. Pd(1) is bonded to eight equivalent Zr(1) and four equivalent H(1) atoms to form PdZr8H4 cuboctahedra that share corners with sixteen equivalent H(2)Zr4 tetrahedra, edges with eight equivalent H(2)Zr4 tetrahedra, and faces with eight equivalent Pd(1)Zr8H4 cuboctahedra. All Pd(1)-H(1) bond lengths are 2.27 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent Zr(1) and four equivalent Pd(1) atoms. In the second H site, H(2) is bonded to four equivalent Zr(1) atoms to form HZr4 tetrahedra that share corners with eight equivalent Pd(1)Zr8H4 cuboctahedra, corners with four equivalent H(2)Zr4 tetrahedra, edges with four equivalent Pd(1)Zr8H4 cuboctahedra, and edges with four equivalent H(2)Zr4 tetrahedra.