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Title: Materials Data on Bi2S3 by Materials Project

Abstract

Bi2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.70–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

Publication Date:
Other Number(s):
mp-22856
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; Bi2S3; Bi-S
OSTI Identifier:
1199021
DOI:
10.17188/1199021

Citation Formats

The Materials Project. Materials Data on Bi2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199021.
The Materials Project. Materials Data on Bi2S3 by Materials Project. United States. doi:10.17188/1199021.
The Materials Project. 2020. "Materials Data on Bi2S3 by Materials Project". United States. doi:10.17188/1199021. https://www.osti.gov/servlets/purl/1199021. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199021,
title = {Materials Data on Bi2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.70–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.},
doi = {10.17188/1199021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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