Materials Data on ZrTi(NiH3)2 by Materials Project

Abstract

ZrTi(NiH3)2 crystallizes in the orthorhombic Amm2 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 2.11–2.30 Å. Ti2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ti–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.68 Å) and two longer (1.72 Å) Ni–H bond length. In the second Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.64 Å) and two longer (1.72 Å) Ni–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to two equivalent Zr2+, one Ti2+, and one Ni1+ atom to form HZr2TiNi tetrahedra that share corners with eight HZr2TiNi tetrahedra, corners with seven HZr2TiNi2 trigonal bipyramids, edges with four HZr2TiNi tetrahedra, and edges with two equivalent HZr2TiNi2 trigonal bipyramids. In the second H1- site, H1- is bonded to one Zr2+, two equivalent Ti2+, and one Ni1+ atom to form distorted HZrTi2Ni tetrahedra that share corners with eight HZr2TiNi tetrahedra, corners with seven HZr2TiNi2 trigonal bipyramids, edges with four HZr2TiNi tetrahedra, and edges with two equivalent HZrTi2Ni2 trigonal bipyramids. In the third H1- site, H1- is bonded to two equivalent Zr2+, one Ti2+, and two equivalent Ni1+ atoms to form HZr2TiNi2 trigonal bipyramids that share corners with fourteen HZr2TiNi tetrahedra, corners with four equivalent HZr2TiNi2 trigonal bipyramids, edges with four equivalent HZr2TiNi tetrahedra, and edges with two equivalent HZrTi2Ni2 trigonal bipyramids. In the fourth H1- site, H1- is bonded to one Zr2+, two equivalent Ti2+, and two equivalent Ni1+ atoms to form HZrTi2Ni2 trigonal bipyramids that share corners with fourteen HZr2TiNi tetrahedra, corners with four equivalent HZrTi2Ni2 trigonal bipyramids, edges with four equivalent HZrTi2Ni tetrahedra, and edges with two equivalent HZr2TiNi2 trigonal bipyramids.