Materials Data on K2BaCo(NO2)6 by Materials Project

Abstract

K2BaCo(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent BaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.11–3.21 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.94 Å. Co2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. All Co–N bond lengths are 1.96 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom.