Materials Data on KC4N3 by Materials Project

Abstract

K(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one K(CN)3 ribbon oriented in the (1, 0, 0) direction. In the K(CN)3 ribbon, K1+ is bonded to seven N3- atoms to form a mixture of distorted face and edge-sharing KN7 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.88–3.09 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom.