Materials Data on GdTlS2 by Materials Project
TlGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Gd–S bond lengths are 2.80 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–S bond lengths are 3.27 Å. S2- is bonded to three equivalent Gd3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SGd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.