TlInS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Tl(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In(1) is bonded to six equivalent S(1) atoms to form edge-sharing InS6 octahedra. S(1) is bonded to three equivalent Tl(1) and three equivalent In(1) atoms to form a mixture of distorted edge, corner, and face-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles range from 0-41°.
TlInS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Tl(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. All Tl(1)-S(1) bond lengths are 3.21 Å. In(1) is bonded to six equivalent S(1) atoms to form edge-sharing InS6 octahedra. All In(1)-S(1) bond lengths are 2.66 Å. S(1) is bonded to three equivalent Tl(1) and three equivalent In(1) atoms to form a mixture of distorted edge, corner, and face-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles range from 0-41°.