Materials Data on KPtNCl3 by Materials Project

Abstract

KPtNCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNCl3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) K–Cl bond lengths. Pt5+ is bonded in a square co-planar geometry to one N3- and three Cl1- atoms. The Pt–N bond length is 1.75 Å. There are two shorter (2.32 Å) and one longer (2.48 Å) Pt–Cl bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing ClK4Pt square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt5+ atom.