Materials Data on CoCIN5O4 by Materials Project

Abstract

CoCN3O4IN2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two CoCN3O4I ribbons oriented in the (0, 0, 1) direction. In each CoCN3O4I ribbon, Co4+ is bonded in a trigonal planar geometry to two N+0.20+ and one O2- atom. There is one shorter (1.54 Å) and one longer (1.68 Å) Co–N bond length. The Co–O bond length is 1.75 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.20–1.48 Å. There are three inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co4+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one O2- and one I1- atom. The N–O bond length is 1.50 Å. The N–I bond length is 1.96 Å. In the third N+0.20+ site, N+0.20+ is bonded in a bent 150 degrees geometry to one Co4+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+0.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+0.20+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one I1- atom. The O–I bond length is 2.03 Å. I1- is bonded in a bent 120 degrees geometry to one N+0.20+ and one O2- atom.