Materials Data on YbClO by Materials Project

Abstract

YbOCl is Cotunnite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YbOCl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.77 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms.