Materials Data on Yb5(InSb3)2 by Materials Project

Abstract

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are two shorter (3.19 Å) and four longer (3.20 Å) Yb–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of In–Sb bond distances ranging from 2.86–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one In3+, and one Sb3- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent In3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbYb6In pentagonal bipyramids.