Materials Data on KCN by Materials Project

Abstract

KCN crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.85–3.02 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to one N3- atom. The K–N bond length is 2.81 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.81 Å) and one longer (2.96 Å) K–N bond lengths. There are four 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 1.36 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.42 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.