Materials Data on YbTlS2 by Materials Project
TlYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Yb–S bond lengths are 2.82 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Tl–S bond lengths are 3.00 Å. S2- is bonded to three equivalent Yb3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SYb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.