Materials Data on Zr6Al2FeH10 by Materials Project

Abstract

Zr6FeAl2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Al and seven H atoms. Both Zr–Al bond lengths are 3.08 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.21 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Al and five H atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Zr–Al bond lengths. There are a spread of Zr–H bond distances ranging from 2.05–2.16 Å. Fe is bonded to five H atoms to form corner-sharing FeH5 trigonal bipyramids. There is three shorter (1.66 Å) and two longer (1.79 Å) Fe–H bond length. Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.83 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Fe atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Fe2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Fe atom to form distorted HZr3Fe tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Fe2 trigonal bipyramids.