skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuBi3PbS6 by Materials Project

Abstract

CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS5 square pyramids and corners with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.21 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.07 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.06 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.63–2.99 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometrymore » to two equivalent Pb2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-542302
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; CuBi3PbS6; Bi-Cu-Pb-S
OSTI Identifier:
1266493
DOI:
https://doi.org/10.17188/1266493

Citation Formats

The Materials Project. Materials Data on CuBi3PbS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266493.
The Materials Project. Materials Data on CuBi3PbS6 by Materials Project. United States. doi:https://doi.org/10.17188/1266493
The Materials Project. 2020. "Materials Data on CuBi3PbS6 by Materials Project". United States. doi:https://doi.org/10.17188/1266493. https://www.osti.gov/servlets/purl/1266493. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266493,
title = {Materials Data on CuBi3PbS6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS5 square pyramids and corners with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.21 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.07 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.06 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.63–2.99 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.},
doi = {10.17188/1266493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}