Materials Data on K2BaCu(NO2)6 by Materials Project

Abstract

K2Ba(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, 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 3.17–3.30 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 2.90–2.93 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to 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 distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted 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.