Materials Data on Rb4Nb11O30 by Materials Project

Abstract

Rb4Nb11O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–78°. There are three shorter (3.28 Å) and three longer (3.53 Å) Rb–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–78°. There are three shorter (1.92 Å) and three longer (2.12 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb and three equivalent Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Nb atoms.