Materials Data on Yb5(ReO6)2 by Materials Project

Abstract

Yb5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.54 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.54 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with four equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.32 Å) and two longer (2.35 Å) Yb–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent YbO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Re–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded to two Yb3+ and two equivalent Re+4.50+ atoms to form distorted OYb2Re2 tetrahedra that share corners with six equivalent OYb4 tetrahedra and an edgeedge with one OYb2Re2 tetrahedra. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with seven OYb2Re2 tetrahedra and edges with three equivalent OYb4 tetrahedra.