Materials Data on TlSbS2 by Materials Project

Abstract

TlSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Tl–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Sb3+ atoms to form STl4Sb2 octahedra that share corners with six equivalent STl4Sb2 octahedra and edges with twelve STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.