Materials Data on RbMnCl3O2 by Materials Project

Abstract

RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.31 Å) and two longer (2.60 Å) Mn–Cl bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Rb, one Mn, and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Mn atoms.