HgTlF3 crystallizes in the orthorhombic Pbam space group. Hg(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles range from 22-33°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one F(1) and two equivalent F(4) atoms. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and two equivalent Tl(1) atoms. In the second F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Hg(1) atoms. In the third F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and one Tl(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) atoms. In the fifth F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Hg(1) and one Tl(2) atom.
HgTlF3 crystallizes in the orthorhombic Pbam space group. Hg(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles range from 22-33°. The Hg(1)-F(1) bond length is 2.30 Å. The Hg(1)-F(2) bond length is 2.30 Å. The Hg(1)-F(4) bond length is 2.32 Å. The Hg(1)-F(5) bond length is 2.30 Å. There is one shorter (2.28 Å) and one longer (2.35 Å) Hg(1)-F(3) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one F(1) and two equivalent F(4) atoms. The Tl(1)-F(1) bond length is 2.78 Å. Both Tl(1)-F(4) bond lengths are 2.71 Å. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent F(3) atoms. Both Tl(2)-F(3) bond lengths are 2.62 Å. There are five inequivalent F sites. In the first F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and two equivalent Tl(1) atoms. In the second F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Hg(1) atoms. In the third F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and one Tl(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) atoms. In the fifth F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Hg(1) and one Tl(2) atom.