Materials Data on KCu(CN)2 by Materials Project

Abstract

KCu(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.33 Å. Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two C2+ and one N3- atom. There is one shorter (1.90 Å) and one longer (1.92 Å) Cu–C bond length. The Cu–N bond length is 2.00 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two 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 distorted bent 150 degrees geometry to three equivalent K1+, one Cu1+, and one C2+ atom.