Materials Data on KH3CN by Materials Project

Abstract

KNH3C crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ethyne molecules and one KNH3 sheet oriented in the (1, 0, 0) direction. In the KNH3 sheet, K1+ is bonded in a 3-coordinate geometry to two equivalent N3- and four H+0.33- atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and three H+0.33- atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom.