Materials Data on Dy3Al2(Ni2H3)3 by Materials Project

Abstract

Dy3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Dy–H bond distances ranging from 2.11–2.47 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.69 Å) and one longer (2.10 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 Dy and one Al atom to form HDy3Al tetrahedra that share corners with three equivalent HDy2Ni4 octahedra, corners with four equivalent HDy3Al tetrahedra, edges with three equivalent HDy3Al tetrahedra, and a faceface with one HDy6 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 HDy2Ni4 octahedra. In the third H site, H is bonded to two equivalent Dy and four equivalent Ni atoms to form HDy2Ni4 octahedra that share corners with two equivalent HDy6 octahedra, corners with eight equivalent HDy3Al 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 Dy atoms to form HDy6 octahedra that share corners with six equivalent HDy2Ni4 octahedra and faces with eight equivalent HDy3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.