Materials Data on Y3Al2(Ni2H3)3 by Materials Project

Abstract

Y3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Y–H bond distances ranging from 2.12–2.47 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.69 Å) and one longer (2.09 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.87 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Y and one Al atom to form HY3Al tetrahedra that share corners with three equivalent HY2Ni4 octahedra, corners with four equivalent HY3Al tetrahedra, edges with three equivalent HY3Al tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four equivalent Ni atoms to form HNi4 tetrahedra that share corners with four equivalent HNi4 tetrahedra and edges with two equivalent HY2Ni4 octahedra. In the third H site, H is bonded to two equivalent Y and four equivalent Ni atoms to form HY2Ni4 octahedra that share corners with two equivalent HY6 octahedra, corners with eight equivalent HY3Al tetrahedra, and edges with four equivalent HNi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H site, H is bonded to six equivalent Y atoms to form HY6 octahedra that share corners with six equivalent HY2Ni4 octahedra and faces with eight equivalent HY3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.