Materials Data on K2OsNCl5 by Materials Project

Abstract

K2OsNCl5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.49 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. There are one shorter (3.06 Å) and one longer (3.45 Å) K–N bond lengths. There are a spread of K–Cl bond distances ranging from 3.01–3.31 Å. Os6+ is bonded in a distorted octahedral geometry to one N3- and five Cl1- atoms. The Os–N bond length is 1.67 Å. There are a spread of Os–Cl bond distances ranging from 2.35–2.56 Å. N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Os6+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two K1+ and one Os6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Os6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and one Os6+ atom.