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Title: Materials Data on FeS3(NCl2)2 by Materials Project

Abstract

FeCl4N2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetrachloroiron molecules and eight N2S3 clusters. In each N2S3 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 (1.60 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 (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. 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 distorted single-bond geometry to one N4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-556297
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; FeS3(NCl2)2; Cl-Fe-N-S
OSTI Identifier:
1269277
DOI:
https://doi.org/10.17188/1269277

Citation Formats

The Materials Project. Materials Data on FeS3(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269277.
The Materials Project. Materials Data on FeS3(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269277
The Materials Project. 2020. "Materials Data on FeS3(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269277. https://www.osti.gov/servlets/purl/1269277. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269277,
title = {Materials Data on FeS3(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCl4N2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetrachloroiron molecules and eight N2S3 clusters. In each N2S3 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 (1.60 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 (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. 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 distorted single-bond geometry to one N4+ atom.},
doi = {10.17188/1269277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}