CsCuTlF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), and four equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Tl(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-47°. Tl(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form TlF6 octahedra that share corners with two equivalent Tl(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cs(1) and two equivalent Tl(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Tl(1) atom.
CsCuTlF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), and four equivalent F(3) atoms. The Cs(1)-F(1) bond length is 3.22 Å. The Cs(1)-F(2) bond length is 3.47 Å. All Cs(1)-F(3) bond lengths are 3.33 Å. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Tl(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-47°. Both Cu(1)-F(2) bond lengths are 1.96 Å. All Cu(1)-F(3) bond lengths are 2.06 Å. Tl(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form TlF6 octahedra that share corners with two equivalent Tl(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Both Tl(1)-F(1) bond lengths are 2.27 Å. All Tl(1)-F(3) bond lengths are 2.18 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cs(1) and two equivalent Tl(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Tl(1) atom.