Materials Data on KPtBr3N by Materials Project

Abstract

KPtNBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNBr3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–Br bond lengths. Pt5+ is bonded in a distorted square co-planar geometry to one N3- and three Br1- atoms. The Pt–N bond length is 1.74 Å. There are two shorter (2.48 Å) and one longer (2.65 Å) Pt–Br bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing BrK4Pt square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt5+ atom.