Materials Data on Rb3IrCl6O by Materials Project

Abstract

Rb3IrOCl6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Cl1- atoms. Both Rb–O bond lengths are 3.56 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.62 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.64 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.32–3.55 Å. Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.38 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom.