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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent RbO7 pentagonal bipyramids, edges with two equivalent RbO6 octahedra, and an edgeedge with one RbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. In the third Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO6 octahedra, a cornercorner with one ORb3O tetrahedra, an edgeedge with one RbO6 octahedra, and edges with six equivalent RbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–88°. There are a spread of Rb–O bond distances ranging from 2.91–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.13 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 water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.39 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ atoms to form distorted ORb5 trigonal bipyramids that share corners with four equivalent ORb3O tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, an edgeedge with one ORb3O tetrahedra, and edges with two equivalent ORb5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded to five Rb1+ atoms to form a mixture of distorted edge and corner-sharing ORb5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rb1+ and one O2- atom to form distorted ORb3O tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with six equivalent ORb3O tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, and an edgeedge with one ORb5 trigonal bipyramid. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one N5+, and one O2- atom.