Materials Data on TmTlS2 by Materials Project

Abstract

TmTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tm–S bond lengths are 2.73 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.25 Å. S2- is bonded to three equivalent Tm3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing STm3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.