Materials Data on YSeClO3 by Materials Project

Abstract

YSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.39 Å. There are one shorter (2.74 Å) and one longer (2.76 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 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 Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms.