Materials Data on Yb5Sn4 by Materials Project

Abstract

Yb5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.15–3.40 Å. In the second Yb site, Yb is bonded to seven Sn atoms to form distorted YbSn7 pentagonal bipyramids that share corners with four equivalent YbSn6 octahedra, corners with six equivalent YbSn7 pentagonal bipyramids, edges with two equivalent YbSn7 pentagonal bipyramids, faces with two equivalent YbSn6 octahedra, and faces with three equivalent YbSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Yb–Sn bond distances ranging from 3.33–3.65 Å. In the third Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share corners with four equivalent YbSn6 octahedra, corners with eight equivalent YbSn7 pentagonal bipyramids, and faces with four equivalent YbSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Yb–Sn bond distances ranging from 3.13–3.53 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.11 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.