Materials Data on Zr2FeH5 by Materials Project

Abstract

Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.15 Å. Fe is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Fe–H bond lengths are 1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Zr atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. In the second H site, H is bonded to three equivalent Zr and one Fe atom to form a mixture of corner and edge-sharing HZr3Fe tetrahedra.