Materials Data on TlBiS2 by Materials Project

Abstract

TlBiS2 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 BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–S bond lengths are 2.96 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–S bond lengths are 2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form STl4Bi2 octahedra that share corners with six equivalent STl4Bi2 octahedra and edges with twelve STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.