Cs2NbF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Nb(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 19°. Nb(1) is bonded to six equivalent F(1) atoms to form NbF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Nb(1) atom.
Cs2NbF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Nb(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cs(1)-F(1) bond distances ranging from 3.08-3.24 Å. Nb(1) is bonded to six equivalent F(1) atoms to form NbF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Cs(1)F12 cuboctahedra. All Nb(1)-F(1) bond lengths are 2.01 Å. F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Nb(1) atom.