CsTlF4 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(3), and six equivalent F(1) atoms. Tl(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Tl(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Tl(1) atoms.
CsTlF4 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(3), and six equivalent F(1) atoms. The Cs(1)-F(2) bond length is 3.13 Å. Both Cs(1)-F(3) bond lengths are 3.24 Å. There are a spread of Cs(1)-F(1) bond distances ranging from 2.97-3.19 Å. Tl(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. Both Tl(1)-F(1) bond lengths are 2.07 Å. Both Tl(1)-F(2) bond lengths are 2.24 Å. Both Tl(1)-F(3) bond lengths are 2.25 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Tl(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Tl(1) atoms.