Materials Data on Bi2Pb2S5 by Materials Project

Abstract

Pb2Bi2S5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four 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 2.89–3.41 Å. In the second 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 2.96–3.59 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pb–S bond distances ranging from 2.79–3.15 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Pb–S bond distances ranging from 2.72–3.32 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 BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–S bond distances ranging from 2.69–3.09 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 four BiS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Bi–S bond distances ranging from 2.63–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–S bond distances ranging from 2.60–3.32 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Bi–S bond distances ranging from 2.58–3.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Bi3+ atom.