Materials Data on CoCBrN4O3 by Materials Project

Abstract

CoCN4O3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoCN4O3Br ribbons oriented in the (1, 0, 0) direction. Co3+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There are a spread of Co–N bond distances ranging from 1.84–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.39 Å) C–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Co3+ and two equivalent Br5+ atoms. Both N–Br bond lengths are 2.23 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two equivalent O2- atoms. Both N–O bond lengths are 1.41 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one N+1.50- atom. The N–N bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N+1.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Br5+ is bonded in a bent 150 degrees geometry to two equivalent N+1.50- atoms.