Cs2IrF6 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 Ir(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Ir(1)F6 octahedra. The corner-sharing octahedral tilt angles are 18°. Ir(1) is bonded to six equivalent F(1) atoms to form IrF6 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 Ir(1) atom.
Cs2IrF6 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 Ir(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Ir(1)F6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs(1)-F(1) bond distances ranging from 3.12-3.22 Å. Ir(1) is bonded to six equivalent F(1) atoms to form IrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Cs(1)F12 cuboctahedra. All Ir(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ir(1) atom.