Materials Data on CsYSeCl2O3 by Materials Project

Abstract

CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 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 (1.75 Å) Se–O bond length. There are three 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 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom.