Materials Data on TbTlS2 by Materials Project

Abstract

TbTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent S2- atoms to form TbS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent TbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tb–S bond lengths are 2.78 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent TbS6 octahedra, edges with six equivalent TbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.26 Å. S2- is bonded to three equivalent Tb3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing STb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.