Tl(MoTe)3 is Khatyrkite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), one Te(1), one Te(2), and two equivalent Te(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the third Mo site, Mo(3) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), one Te(1), one Te(3), and two equivalent Te(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(2), and one Te(3) atom. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Tl(1) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Tl(1) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Tl(1) atom.
Tl(MoTe)3 is Khatyrkite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), one Te(1), one Te(2), and two equivalent Te(3) atoms. There is one shorter (2.67 Å) and two longer (2.77 Å) Mo(1)-Mo(2) bond lengths. There is one shorter (2.67 Å) and two longer (2.77 Å) Mo(1)-Mo(3) bond lengths. The Mo(1)-Te(1) bond length is 2.84 Å. The Mo(1)-Te(2) bond length is 2.84 Å. Both Mo(1)-Te(3) bond lengths are 2.89 Å. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), one Te(2), one Te(3), and two equivalent Te(1) atoms. There is one shorter (2.66 Å) and two longer (2.77 Å) Mo(2)-Mo(3) bond lengths. The Mo(2)-Te(2) bond length is 2.85 Å. The Mo(2)-Te(3) bond length is 2.84 Å. Both Mo(2)-Te(1) bond lengths are 2.88 Å. In the third Mo site, Mo(3) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), one Te(1), one Te(3), and two equivalent Te(2) atoms. The Mo(3)-Te(1) bond length is 2.84 Å. The Mo(3)-Te(3) bond length is 2.84 Å. Both Mo(3)-Te(2) bond lengths are 2.89 Å. Tl(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(2), and one Te(3) atom. The Tl(1)-Te(1) bond length is 3.55 Å. The Tl(1)-Te(2) bond length is 3.60 Å. The Tl(1)-Te(3) bond length is 3.58 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Tl(1) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Tl(1) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Tl(1) atom.