Materials Data on K2RuNCl5O by Materials Project

Abstract

K2RuNOCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.24 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru2+, and one O2- atom.