Materials Data on CuBi5PbS9 by Materials Project

Abstract

CuPbBi5S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.44 Å) Cu–S bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.57 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.46 Å. In the second 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 2.64–3.38 Å. In the third 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 2.72–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.01 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.47 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the seventh S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two equivalent Bi3+ atoms.