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Title: Materials Data on Ba7(Fe3S7)2 by Materials Project

Abstract

Ba7Fe6S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.36 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 3.29–3.51 Å. In the third 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 3.22–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.66 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.35 Å. Inmore » the third Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Fe+2.33+ atom to form distorted corner-sharing SBa4Fe square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe+2.33+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-672715
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; Ba7(Fe3S7)2; Ba-Fe-S
OSTI Identifier:
1281914
DOI:
10.17188/1281914

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba7(Fe3S7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281914.
Persson, Kristin, & Project, Materials. Materials Data on Ba7(Fe3S7)2 by Materials Project. United States. doi:10.17188/1281914.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba7(Fe3S7)2 by Materials Project". United States. doi:10.17188/1281914. https://www.osti.gov/servlets/purl/1281914. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281914,
title = {Materials Data on Ba7(Fe3S7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba7Fe6S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.36 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 3.29–3.51 Å. In the third 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 3.22–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.66 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.35 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Fe+2.33+ atom to form distorted corner-sharing SBa4Fe square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe+2.33+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms.},
doi = {10.17188/1281914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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