Materials Data on Gd3Al2(Ni2H3)3 by Materials Project

Gd3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Gd–H bond distances ranging from 2.12–2.50 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.70 Å) and one longer (2.11 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.86 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Gd and one Al atom to form HGd3Al tetrahedra that share corners with three equivalent HGd2Ni4 octahedra, corners with four equivalent HGd3Al tetrahedra, edges with three equivalent HGd3Al tetrahedra, and a faceface with one HGd6 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 HGd2Ni4 octahedra. In the third H site, H is bonded to two equivalent Gd and four equivalent Ni atoms to form HGd2Ni4 octahedra that share corners with two equivalent HGd6 octahedra, corners with eight equivalent HGd3Al 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 Gd atoms to form HGd6 octahedra that share corners with six equivalent HGd2Ni4 octahedra and faces with eight equivalent HGd3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.