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Title: Materials Data on FeSCl7 by Materials Project

Abstract

FeCl4SCl3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two FeCl4 clusters and four SCl3 clusters. In each FeCl4 cluster, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.22–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.21–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh Cl1-more » site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In each SCl3 cluster, S4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.01–2.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-866711
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; FeSCl7; Cl-Fe-S
OSTI Identifier:
1311671
DOI:
https://doi.org/10.17188/1311671

Citation Formats

The Materials Project. Materials Data on FeSCl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311671.
The Materials Project. Materials Data on FeSCl7 by Materials Project. United States. doi:https://doi.org/10.17188/1311671
The Materials Project. 2020. "Materials Data on FeSCl7 by Materials Project". United States. doi:https://doi.org/10.17188/1311671. https://www.osti.gov/servlets/purl/1311671. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311671,
title = {Materials Data on FeSCl7 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCl4SCl3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two FeCl4 clusters and four SCl3 clusters. In each FeCl4 cluster, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.22–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.21–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In each SCl3 cluster, S4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.01–2.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.},
doi = {10.17188/1311671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}