CsCu2F6 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CsF6 octahedra that share corners with twelve equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cs(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(1) atoms. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms.
CsCu2F6 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CsF6 octahedra that share corners with twelve equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. Both Cs(1)-F(2) bond lengths are 3.04 Å. All Cs(1)-F(1) bond lengths are 3.19 Å. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cs(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. Both Cu(1)-F(2) bond lengths are 1.95 Å. All Cu(1)-F(1) bond lengths are 1.91 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(1) atoms. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms.