Materials Data on TlBiS2 by Materials Project
TlBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.99 Å) and two longer (3.35 Å) Tl–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.80 Å) and four longer (2.99 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.