Materials Data on Rb4N2O7 by Materials Project

Abstract

Rb4N2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.99 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Rb–O bond distances ranging from 2.89–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.39 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.11 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Rb1+ atoms to form distorted corner-sharing ORb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded to four Rb1+ atoms to form corner-sharing ORb4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom.