Materials Data on Yb3GdSb3 by Materials Project

Abstract

Yb3GdSb3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent GdSb6 octahedra, a faceface with one GdSb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.20 Å) and three longer (3.40 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent GdSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.21 Å) and three longer (3.38 Å) Yb–Sb bond lengths. In the third Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent GdSb6 octahedra, a faceface with one GdSb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.20 Å) and three longer (3.39 Å) Yb–Sb bond lengths. Gd3+ is bonded to six equivalent Sb3- atoms to form distorted GdSb6 octahedra that share corners with six equivalent GdSb6 octahedra, corners with nine YbSb6 octahedra, edges with six YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.18 Å) and three longer (3.40 Å) Gd–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Gd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SbYb6Gd2 hexagonal bipyramids.