Materials Data on Rb2RuNCl5O3 by Materials Project

Abstract

Rb2RuO2Cl5NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Rb2RuO2Cl5 framework. In the Rb2RuO2Cl5 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Rb–O bond length is 3.09 Å. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The Rb–O bond length is 2.95 Å. There are a spread of Rb–Cl bond distances ranging from 3.20–3.75 Å. Ru4+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Ru–O bond length is 1.72 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru4+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.34 Å) O–Cl bond lengths. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ru4+ atom.