Materials Data on KPtNCl3O by Materials Project

Abstract

KPtNOCl3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two KPtNOCl3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. There are one shorter (3.12 Å) and one longer (3.15 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.10–3.49 Å. Pt5+ is bonded in a rectangular see-saw-like geometry to one N1- and three Cl1- atoms. The Pt–N bond length is 1.78 Å. There are a spread of Pt–Cl bond distances ranging from 2.33–2.45 Å. N1- is bonded in a distorted single-bond geometry to one Pt5+ atom. O2- is bonded to two equivalent K1+ and two equivalent Cl1- atoms to form distorted corner-sharing OK2Cl2 trigonal pyramids. Both O–Cl bond lengths are 2.00 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pt5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Pt5+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt5+ atom.