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DOE OSTI2020

Materials Data on Yb3DySb3 by Materials Project

Yb3DySb3 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 DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 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 DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are three shorter (3.16 Å) and three longer (3.34 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 DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 Å) Yb–Sb bond lengths. Dy3+ is bonded to six equivalent Sb3- atoms to form distorted DySb6 octahedra that share corners with six equivalent DySb6 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 21–47°. There are three shorter (3.10 Å) and three longer (3.36 Å) Dy–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Yb3DySb3 by Materials Project

Yb3DySb3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.38 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.39 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. Dy3+ is bonded to six Sb3- atoms to form distorted DySb6 octahedra that share corners with two equivalent DySb6 octahedra, corners with thirteen YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Dy–Sb bond distances ranging from 3.09–3.36 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗