Materials Data on BaC2(NO)2 by Materials Project

Abstract

BaC2(NO)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent N3- and six equivalent O2- atoms. All Ba–N bond lengths are 3.02 Å. There are three shorter (2.79 Å) and three longer (2.94 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.31 Å. N3- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent C4+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.