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Title: Materials Data on Ba3FeS5 by Materials Project

Abstract

Ba3FeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.58 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.80- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.20 Å. There are four inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630328
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; Ba3FeS5; Ba-Fe-S
OSTI Identifier:
1278980
DOI:
10.17188/1278980

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3FeS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278980.
Persson, Kristin, & Project, Materials. Materials Data on Ba3FeS5 by Materials Project. United States. doi:10.17188/1278980.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3FeS5 by Materials Project". United States. doi:10.17188/1278980. https://www.osti.gov/servlets/purl/1278980. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278980,
title = {Materials Data on Ba3FeS5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3FeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.58 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.80- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.20 Å. There are four inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.},
doi = {10.17188/1278980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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