Materials Data on KC2N3 by Materials Project

Abstract

KC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KC2N3 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 3.11–3.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3- atom. The N–N bond length is 1.13 Å. In the second N3- site, N3- is bonded in a linear geometry to two equivalent K1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.