Materials Data on Cu2Bi8Pb6S19 by Materials Project

Abstract

Cu2Pb6Bi8S19 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Cu–S bond distances ranging from 2.28–2.42 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.47 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.86–3.08 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Pb–S bond distances ranging from 2.79–3.29 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Bi–S bond distances ranging from 2.61–3.41 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–S bond distances ranging from 2.66–3.10 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with three equivalent BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.63–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with four equivalent BiS6 octahedra, and edges with three equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Bi–S bond distances ranging from 2.78–2.87 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form edge-sharing SPb6 octahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form distorted SBi3Pb3 octahedra that share corners with two equivalent SBi5Pb octahedra and edges with seven SPb6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 3°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids.