Materials Data on Yb2NiSb2 by Materials Project

Abstract

Yb2NiSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with three equivalent NiSb4 tetrahedra, edges with twelve YbSb6 octahedra, and faces with three equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.11 Å) and three longer (3.22 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with nine equivalent NiSb4 tetrahedra, edges with twelve YbSb6 octahedra, and a faceface with one NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.22 Å) and three longer (3.34 Å) Yb–Sb bond lengths. Ni2+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve YbSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are one shorter (2.60 Å) and three longer (2.78 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to six Yb2+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded to six Yb2+ and one Ni2+ atom to form distorted edge-sharing SbYb6Ni pentagonal bipyramids.