CsNbF6 crystallizes in the trigonal R-3 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with six equivalent Nb(1)F6 octahedra, edges with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. 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 two equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom.
CsNbF6 crystallizes in the trigonal R-3 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with six equivalent Nb(1)F6 octahedra, edges with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six shorter (3.09 Å) and six longer (3.28 Å) Cs(1)-F(1) bond lengths. 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 two equivalent Cs(1)F12 cuboctahedra. All Nb(1)-F(1) bond lengths are 1.93 Å. F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom.