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Title: Materials Data on FeS3N2Cl5 by Materials Project

Abstract

FeCl4N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four N2S3Cl clusters. In each N2S3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.12 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554079
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; FeS3N2Cl5; Cl-Fe-N-S
OSTI Identifier:
1267726
DOI:
10.17188/1267726

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeS3N2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267726.
Persson, Kristin, & Project, Materials. Materials Data on FeS3N2Cl5 by Materials Project. United States. doi:10.17188/1267726.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeS3N2Cl5 by Materials Project". United States. doi:10.17188/1267726. https://www.osti.gov/servlets/purl/1267726. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267726,
title = {Materials Data on FeS3N2Cl5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeCl4N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four N2S3Cl clusters. In each N2S3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.12 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1267726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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