Materials Data on RbC4N3O4 by Materials Project

Abstract

RbC4N3O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Rb–N bond length is 3.49 Å. There are a spread of Rb–O bond distances ranging from 2.73–3.51 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.25 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Rb1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a linear geometry to one C4+ and one O2- atom. The N–O bond length is 1.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom.