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Title: 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 aremore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-680181
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Bi2Pb2S5; Bi-Pb-S
OSTI Identifier:
1283538
DOI:
https://doi.org/10.17188/1283538

Citation Formats

The Materials Project. Materials Data on Bi2Pb2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283538.
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The Materials Project. Materials Data on Bi2Pb2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1283538
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The Materials Project. 2020. "Materials Data on Bi2Pb2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1283538. https://www.osti.gov/servlets/purl/1283538. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1283538,
title = {Materials Data on Bi2Pb2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1283538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1283538
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