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Title: Materials Data on Bi2(PbS2)3 by Materials Project

Abstract

Pb3Bi2S6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first 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, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.64 Å. 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 two equivalent BiS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.74–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb2 tetrahedra that share corners with twomore » equivalent SBi2Pb4 octahedra and corners with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb2 tetrahedra and edges with two equivalent SBi2Pb4 octahedra.« less

Publication Date:
Other Number(s):
mp-1227695
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Bi2(PbS2)3; Bi-Pb-S
OSTI Identifier:
1726995
DOI:
https://doi.org/10.17188/1726995

Citation Formats

The Materials Project. Materials Data on Bi2(PbS2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726995.
The Materials Project. Materials Data on Bi2(PbS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1726995
The Materials Project. 2020. "Materials Data on Bi2(PbS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1726995. https://www.osti.gov/servlets/purl/1726995. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726995,
title = {Materials Data on Bi2(PbS2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3Bi2S6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first 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, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.64 Å. 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 two equivalent BiS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.74–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb2 tetrahedra that share corners with two equivalent SBi2Pb4 octahedra and corners with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb2 tetrahedra and edges with two equivalent SBi2Pb4 octahedra.},
doi = {10.17188/1726995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}