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Title: Materials Data on FeSNO by Materials Project

Abstract

FeNSO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeNSO clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. All Fe–S bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are two shorter (2.38 Å) and one longer (2.39 Å) Fe–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded inmore » a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622785
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; FeSNO; Fe-N-O-S
OSTI Identifier:
1278159
DOI:
10.17188/1278159

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeSNO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278159.
Persson, Kristin, & Project, Materials. Materials Data on FeSNO by Materials Project. United States. doi:10.17188/1278159.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeSNO by Materials Project". United States. doi:10.17188/1278159. https://www.osti.gov/servlets/purl/1278159. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278159,
title = {Materials Data on FeSNO by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeNSO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeNSO clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. All Fe–S bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are two shorter (2.38 Å) and one longer (2.39 Å) Fe–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.},
doi = {10.17188/1278159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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