Materials Data on Yb4Cl6O by Materials Project

Abstract

Yb4OCl6 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 1-coordinate geometry to one O2- and six Cl1- atoms. The Yb–O bond length is 2.19 Å. There are three shorter (2.80 Å) and three longer (3.05 Å) Yb–Cl bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Yb–O bond length is 2.21 Å. There are a spread of Yb–Cl bond distances ranging from 2.78–3.12 Å. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Yb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Yb2+ atoms.