ScTlS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent S(1) atoms to form edge-sharing ScS6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Tl(1) atoms.
ScTlS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent S(1) atoms to form edge-sharing ScS6 octahedra. All Sc(1)-S(1) bond lengths are 2.61 Å. Tl(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. All Tl(1)-S(1) bond lengths are 3.19 Å. S(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Tl(1) atoms.