Materials Data on YbSeClO3 by Materials Project

Abstract

YbSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl2O5 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.26–2.47 Å. There are one shorter (2.79 Å) and one longer (2.82 Å) Yb–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se4+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms.