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Title: Materials Data on CuBiPbS3 by Materials Project

Abstract

PbCuBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.31 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-624191
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; CuBiPbS3; Bi-Cu-Pb-S
OSTI Identifier:
1278241
DOI:
https://doi.org/10.17188/1278241

Citation Formats

The Materials Project. Materials Data on CuBiPbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278241.
The Materials Project. Materials Data on CuBiPbS3 by Materials Project. United States. doi:https://doi.org/10.17188/1278241
The Materials Project. 2020. "Materials Data on CuBiPbS3 by Materials Project". United States. doi:https://doi.org/10.17188/1278241. https://www.osti.gov/servlets/purl/1278241. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1278241,
title = {Materials Data on CuBiPbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbCuBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.31 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms.},
doi = {10.17188/1278241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}