Materials Data on KCoH2CN4O7 by Materials Project

Abstract

KCoCN4H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KCoCN4H2O7 ribbons oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.91 Å) and one longer (3.09 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. Co3+ is bonded in a distorted square co-planar geometry to two N1+ and two O2- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) Co–N bond length. There is one shorter (1.93 Å) and one longer (1.98 Å) Co–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.32 Å) C–O bond length. There are four 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 (1.23 Å) and one longer (1.24 Å) N–O bond length. In the third N1+ site, N1+ is bonded in a single-bond geometry to one Co3+ atom. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one Co3+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom.