Materials Data on KHCN4O5 by Materials Project

Abstract

(KCN2O5)2N2(NH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one KCN2O5 framework. In the KCN2O5 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.