Materials Data on Yb14AlSb11 by Materials Project

Abstract

Yb14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Yb+2.14+ sites. In the first Yb+2.14+ site, Yb+2.14+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four YbSb6 octahedra, corners with three equivalent YbSb6 pentagonal pyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with three equivalent YbSb6 pentagonal pyramids, faces with two YbSb6 octahedra, and a faceface with one YbSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the second Yb+2.14+ site, Yb+2.14+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with two equivalent YbSb6 pentagonal pyramids, corners with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four equivalent YbSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Yb–Sb bond distances ranging from 3.13–3.38 Å. In the third Yb+2.14+ site, Yb+2.14+ is bonded to six Sb3- atoms to form distorted YbSb6 pentagonal pyramids that share corners with four YbSb6 octahedra, corners with four equivalent YbSb6 pentagonal pyramids, edges with three equivalent YbSb6 octahedra, an edgeedge with one YbSb6 pentagonal pyramid, an edgeedge with one AlSb4 tetrahedra, faces with three YbSb6 octahedra, and a faceface with one YbSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.72 Å. In the fourth Yb+2.14+ site, Yb+2.14+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.17–3.77 Å. Al3+ is bonded to four equivalent Sb3- atoms to form AlSb4 tetrahedra that share corners with twelve YbSb6 octahedra and edges with four equivalent YbSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–49°. All Al–Sb bond lengths are 2.73 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Yb+2.14+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight Yb+2.14+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.14+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.14+ atoms.