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Title: Materials Data on Fe2AgS3 by Materials Project

Abstract

AgFe2S3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.15 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with ten equivalent FeS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Fe+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two equivalent Ag1+ atoms to form distorted corner-sharing SFe2Ag2 trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542627
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; Fe2AgS3; Ag-Fe-S
OSTI Identifier:
1266607
DOI:
10.17188/1266607

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe2AgS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266607.
Persson, Kristin, & Project, Materials. Materials Data on Fe2AgS3 by Materials Project. United States. doi:10.17188/1266607.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe2AgS3 by Materials Project". United States. doi:10.17188/1266607. https://www.osti.gov/servlets/purl/1266607. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1266607,
title = {Materials Data on Fe2AgS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AgFe2S3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.15 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with ten equivalent FeS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Fe+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two equivalent Ag1+ atoms to form distorted corner-sharing SFe2Ag2 trigonal pyramids.},
doi = {10.17188/1266607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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