AuTl4Se3 crystallizes in the tetragonal I4/mcm space group. Au(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing AuSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. Tl(1) is bonded in a 3-coordinate geometry to two equivalent Se(1) and three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 10-coordinate geometry to two equivalent Au(1) and eight equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Au(1) and six equivalent Tl(1) atoms.
AuTl4Se3 crystallizes in the tetragonal I4/mcm space group. Au(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing AuSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. Both Au(1)-Se(1) bond lengths are 3.07 Å. All Au(1)-Se(2) bond lengths are 3.16 Å. Tl(1) is bonded in a 3-coordinate geometry to two equivalent Se(1) and three equivalent Se(2) atoms. Both Tl(1)-Se(1) bond lengths are 3.42 Å. There is one shorter (2.92 Å) and two longer (3.22 Å) Tl(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 10-coordinate geometry to two equivalent Au(1) and eight equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Au(1) and six equivalent Tl(1) atoms.