Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Zr(1) atoms to form HZr4 tetrahedra that share corners with sixteen equivalent H(2)Zr3Fe tetrahedra, edges with two equivalent H(1)Zr4 tetrahedra, and edges with four equivalent H(2)Zr3Fe tetrahedra. In the second H site, H(2) is bonded to three equivalent Zr(1) and one Fe(1) atom to form HZr3Fe tetrahedra that share corners with four equivalent H(1)Zr4 tetrahedra, corners with twelve equivalent H(2)Zr3Fe tetrahedra,  an edgeedge with one H(1)Zr4 tetrahedra, and edges with three equivalent H(2)Zr3Fe tetrahedra.
Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Both Zr(1)-H(1) bond lengths are 2.11 Å. There are a spread of Zr(1)-H(2) bond distances ranging from 2.06-2.15 Å. Fe(1) is bonded in a square co-planar geometry to four equivalent H(2) atoms. All Fe(1)-H(2) bond lengths are 1.59 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Zr(1) atoms to form HZr4 tetrahedra that share corners with sixteen equivalent H(2)Zr3Fe tetrahedra, edges with two equivalent H(1)Zr4 tetrahedra, and edges with four equivalent H(2)Zr3Fe tetrahedra. In the second H site, H(2) is bonded to three equivalent Zr(1) and one Fe(1) atom to form HZr3Fe tetrahedra that share corners with four equivalent H(1)Zr4 tetrahedra, corners with twelve equivalent H(2)Zr3Fe tetrahedra,  an edgeedge with one H(1)Zr4 tetrahedra, and edges with three equivalent H(2)Zr3Fe tetrahedra.