Materials Data on Rb3ClO by Materials Project

Abstract

Rb3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Rb–O bond lengths are 2.80 Å. There are one shorter (3.35 Å) and one longer (3.48 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.81 Å. There are a spread of Rb–Cl bond distances ranging from 3.34–3.88 Å. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. Cl1- is bonded in a 8-coordinate geometry to eight Rb1+ atoms.