Tl5Te2Br crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Te(1) and two equivalent Br(1) atoms to form corner-sharing TlTe4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. Te(1) is bonded in a 8-coordinate geometry to two equivalent Tl(1) and six equivalent Tl(2) atoms. Br(1) is bonded in a linear geometry to two equivalent Tl(1) atoms.
Tl5Te2Br crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Te(1) and two equivalent Br(1) atoms to form corner-sharing TlTe4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. All Tl(1)-Te(1) bond lengths are 3.44 Å. Both Tl(1)-Br(1) bond lengths are 3.29 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. There is one shorter (3.22 Å) and two longer (3.42 Å) Tl(2)-Te(1) bond lengths. Te(1) is bonded in a 8-coordinate geometry to two equivalent Tl(1) and six equivalent Tl(2) atoms. Br(1) is bonded in a linear geometry to two equivalent Tl(1) atoms.