Materials Data on ZrNiH3 by Materials Project

Abstract

ZrNiH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.11–2.29 Å. Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.66 Å) and two longer (1.76 Å) Ni–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Ni1+ atoms to form HZr3Ni2 trigonal bipyramids that share corners with fourteen equivalent HZr3Ni tetrahedra, corners with four equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Ni1+ atom to form distorted HZr3Ni tetrahedra that share corners with eight equivalent HZr3Ni tetrahedra, corners with seven equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.