Materials Data on Rb(WO3)6 by Materials Project

Abstract

Rb(WO3)6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.36 Å. There are two inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.