Materials Data on Bi2(Pb2S3)3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677123· OSTI ID:1677123

Pb6Bi2S9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.96 Å) and two longer (3.03 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with five PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with ten PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.96–3.10 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.14 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with five PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.76–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ and one Bi3+ atom to form SBiPb5 octahedra that share corners with five SBiPb5 octahedra, a cornercorner with one SBi2Pb2 tetrahedra, and edges with ten SBiPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb2 tetrahedra that share corners with two equivalent SBiPb5 octahedra, corners with two equivalent SBi2Pb2 tetrahedra, and edges with four equivalent SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with four SBiPb5 octahedra, edges with seven SBiPb5 octahedra, and edges with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–48°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1677123
• Report Number(s): mp-1201230
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Pb-S
Bi2(Pb2S3)3
crystal structure