Materials Data on Zr2CuH5 by Materials Project

Abstract

Zr2CuH5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.02–2.26 Å. In the second Zr2+ site, Zr2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.20 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There are a spread of Cu–H bond distances ranging from 1.75–1.87 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded to four Zr2+ atoms to form HZr4 tetrahedra that share corners with fourteen HZr4 tetrahedra, corners with three equivalent HZr3Cu2 trigonal bipyramids, edges with five HZr3Cu tetrahedra, and an edgeedge with one HZr3Cu2 trigonal bipyramid. In the second H1- site, H1- is bonded to four Zr2+ atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with six equivalent HZr3Cu2 trigonal bipyramids, and edges with six HZr3Cu tetrahedra. In the third H1- site, H1- is bonded to three equivalent Zr2+ and one Cu1+ atom to form HZr3Cu tetrahedra that share corners with eleven HZr4 tetrahedra, corners with four equivalent HZr3Cu2 trigonal bipyramids, edges with four HZr3Cu tetrahedra, and edges with two equivalent HZr3Cu2 trigonal bipyramids. In the fourth H1- site, H1- is bonded to three Zr2+ and one Cu1+ atom to form HZr3Cu tetrahedra that share corners with eleven HZr4 tetrahedra, corners with two equivalent HZr3Cu2 trigonal bipyramids, edges with four HZr3Cu tetrahedra, and edges with two equivalent HZr3Cu2 trigonal bipyramids. In the fifth H1- site, H1- is bonded to three Zr2+ and two equivalent Cu1+ atoms to form HZr3Cu2 trigonal bipyramids that share corners with fifteen HZr4 tetrahedra, corners with two equivalent HZr3Cu2 trigonal bipyramids, edges with five HZr3Cu tetrahedra, and an edgeedge with one HZr3Cu2 trigonal bipyramid.