Materials Data on TlBiPbS3 by Materials Project

Abstract

TlPbBiS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent TlS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Tl–S bond distances ranging from 3.00–3.26 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Pb–S bond distances ranging from 2.86–3.26 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Bi–S bond distances ranging from 2.82–3.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.