Materials Data on Yb4Br6O by Materials Project

Abstract

Yb4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and seven Br1- atoms. The Yb–O bond length is 2.24 Å. There are a spread of Yb–Br bond distances ranging from 2.95–3.25 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.22 Å. There are three shorter (3.03 Å) and three longer (3.21 Å) Yb–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Yb2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Yb2+ atoms.