Materials Data on RbErSeCl2O3 by Materials Project

Abstract

RbErSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Rb–O bond length is 3.03 Å. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 Å. Er3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing ErCl2O5 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.41 Å. There are one shorter (2.63 Å) and one longer (2.65 Å) Er–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 Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Er3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ 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 Rb1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Er3+ atom.