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