Materials Data on Yb11AlSb9 by Materials Project

Abstract

Yb11AlSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.93 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Yb–Sb bond distances ranging from 3.08–3.83 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Yb–Sb bond distances ranging from 3.08–3.65 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.40 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.39 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.60 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.77 Å) and two longer (2.80 Å) Al–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.86 Å. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to eight Yb+2.18+ and one Al3+ atom. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to eight Yb+2.18+ atoms.