Zr4Fe2H2O crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted hexagonal planar geometry to six equivalent Fe(1) atoms. Fe(1) is bonded in a distorted single-bond geometry to three equivalent Zr(2) and one H(1) atom. H(1) is bonded to three equivalent Zr(1) and one Fe(1) atom to form HZr3Fe tetrahedra that share corners with three equivalent H(1)Zr3Fe tetrahedra and edges with three equivalent O(1)Zr6 octahedra. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra and edges with six equivalent H(1)Zr3Fe tetrahedra. The corner-sharing octahedral tilt angles are 40°.
Zr4Fe2H2O crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent O(1) atoms. Both Zr(1)-H(1) bond lengths are 2.01 Å. Both Zr(1)-O(1) bond lengths are 2.39 Å. In the second Zr site, Zr(2) is bonded in a distorted hexagonal planar geometry to six equivalent Fe(1) atoms. All Zr(2)-Fe(1) bond lengths are 2.72 Å. Fe(1) is bonded in a distorted single-bond geometry to three equivalent Zr(2) and one H(1) atom. The Fe(1)-H(1) bond length is 1.93 Å. H(1) is bonded to three equivalent Zr(1) and one Fe(1) atom to form HZr3Fe tetrahedra that share corners with three equivalent H(1)Zr3Fe tetrahedra and edges with three equivalent O(1)Zr6 octahedra. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra and edges with six equivalent H(1)Zr3Fe tetrahedra. The corner-sharing octahedral tilt angles are 40°.