Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to three equivalent Se(1) and one Cl(1) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to four equivalent Se(1) and two equivalent Cl(1) atoms. Se(1) is bonded in a 8-coordinate geometry to two equivalent Tl(2) and six equivalent Tl(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms.
Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to three equivalent Se(1) and one Cl(1) atom. There are a spread of Tl(1)-Se(1) bond distances ranging from 3.03-3.41 Å. The Tl(1)-Cl(1) bond length is 3.21 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to four equivalent Se(1) and two equivalent Cl(1) atoms. All Tl(2)-Se(1) bond lengths are 3.31 Å. There is one shorter (3.24 Å) and one longer (3.25 Å) Tl(2)-Cl(1) bond length. Se(1) is bonded in a 8-coordinate geometry to two equivalent Tl(2) and six equivalent Tl(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms.