Materials Data on Bi2(PbS2)3 by Materials Project

Abstract

Pb3Bi2S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Pb–S bond distances ranging from 2.86–3.10 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 equivalent BiS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and edges with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with four BiS6 octahedra, corners with five PbS6 octahedra, edges with three PbS6 octahedra, edges with three equivalent BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Pb–S bond distances ranging from 2.86–3.28 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–S bond distances ranging from 2.67–3.09 Å. In the second 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, corners with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SBiPb3 tetrahedra that share corners with two SBi2Pb4 octahedra, corners with two equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, and edges with two equivalent SBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb4 octahedra, edges with seven SBi2Pb4 octahedra, and edges with two equivalent SBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and three equivalent Bi3+ atoms to form SBi3Pb2 square pyramids that share corners with two equivalent SBi4Pb2 octahedra, corners with two equivalent SBiPb3 tetrahedra, edges with three equivalent SBi4Pb2 octahedra, and edges with four equivalent SBi3Pb2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with four equivalent SBi2Pb4 octahedra, corners with two equivalent SBiPb3 tetrahedra, and edges with eight SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and four equivalent Bi3+ atoms to form SBi4Pb2 octahedra that share corners with four equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, edges with two equivalent SBi4Pb2 octahedra, and edges with six equivalent SBi3Pb2 square pyramids.