Materials Data on Bi2PbS4 by Materials Project

Abstract

PbBi2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and four Bi3+ atoms to form SBi4Pb2 octahedra that share corners with three equivalent SBi3Pb trigonal pyramids, edges with four equivalent SBi4Pb2 octahedra, and edges with three equivalent SBi3Pb trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with three equivalent SBi4Pb2 octahedra, corners with two equivalent SBi3Pb trigonal pyramids, and edges with three equivalent SBi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 4–40°.