MoTl4Te3 crystallizes in the tetragonal I4/mcm space group. Mo(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form corner-sharing MoTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Tl(1) is bonded in a 1-coordinate geometry to two equivalent Te(2) and three equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1) and six equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Tl(1) atoms.
MoTl4Te3 crystallizes in the tetragonal I4/mcm space group. Mo(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form corner-sharing MoTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Both Mo(1)-Te(2) bond lengths are 3.36 Å. All Mo(1)-Te(1) bond lengths are 3.19 Å. Tl(1) is bonded in a 1-coordinate geometry to two equivalent Te(2) and three equivalent Te(1) atoms. Both Tl(1)-Te(2) bond lengths are 3.52 Å. There is one shorter (3.11 Å) and two longer (3.50 Å) Tl(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1) and six equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Tl(1) atoms.