Materials Data on Sm3Al2(Ni2H3)3 by Materials Project

Abstract

Sm3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Sm–H bond distances ranging from 2.13–2.53 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.72 Å) and one longer (2.14 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.85 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Sm and one Al atom to form HSm3Al tetrahedra that share corners with three equivalent HSm2Ni4 octahedra, corners with four equivalent HSm3Al tetrahedra, edges with three equivalent HSm3Al tetrahedra, and a faceface with one HSm6 octahedra. The corner-sharing octahedral tilt angles are 55°. 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 HSm2Ni4 octahedra. In the third H site, H is bonded to two equivalent Sm and four equivalent Ni atoms to form HSm2Ni4 octahedra that share corners with two equivalent HSm6 octahedra, corners with eight equivalent HSm3Al 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 Sm atoms to form HSm6 octahedra that share corners with six equivalent HSm2Ni4 octahedra and faces with eight equivalent HSm3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.