Materials Data on CsRb2NbF6 by Materials Project

Abstract

CsRb2NbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.80 Å. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent NbF6 octahedra. All Rb–F bond lengths are 3.49 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent Rb1+, and one Nb3+ atom.