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Title: Materials Data on Ba5Fe4S11 by Materials Project

Abstract

Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.62 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å.more » There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-618964
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; Ba5Fe4S11; Ba-Fe-S
OSTI Identifier:
1277956
DOI:
10.17188/1277956

Citation Formats

The Materials Project. Materials Data on Ba5Fe4S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277956.
The Materials Project. Materials Data on Ba5Fe4S11 by Materials Project. United States. doi:10.17188/1277956.
The Materials Project. 2020. "Materials Data on Ba5Fe4S11 by Materials Project". United States. doi:10.17188/1277956. https://www.osti.gov/servlets/purl/1277956. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277956,
title = {Materials Data on Ba5Fe4S11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.62 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two Fe3+ atoms.},
doi = {10.17188/1277956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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