Cs2ZrF6 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 Zr(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Zr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 16°. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 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 Zr(1) atom.
Cs2ZrF6 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 Zr(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Zr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs(1)-F(1) bond distances ranging from 3.08-3.29 Å. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Cs(1)F12 cuboctahedra. All Zr(1)-F(1) bond lengths are 2.02 Å. F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Zr(1) atom.