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Title: Materials Data on FeH16C4S4(N4Cl)2 by Materials Project

Abstract

FeC4H16S4(N4Cl)2 is Tungsten-like structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four FeC4H16S4(N4Cl)2 clusters. Fe2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Fe–S bond lengths. Both Fe–Cl bond lengths are 2.55 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å)more » and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-723036
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; FeH16C4S4(N4Cl)2; C-Cl-Fe-H-N-S
OSTI Identifier:
1287583
DOI:
10.17188/1287583

Citation Formats

The Materials Project. Materials Data on FeH16C4S4(N4Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287583.
The Materials Project. Materials Data on FeH16C4S4(N4Cl)2 by Materials Project. United States. doi:10.17188/1287583.
The Materials Project. 2020. "Materials Data on FeH16C4S4(N4Cl)2 by Materials Project". United States. doi:10.17188/1287583. https://www.osti.gov/servlets/purl/1287583. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287583,
title = {Materials Data on FeH16C4S4(N4Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeC4H16S4(N4Cl)2 is Tungsten-like structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four FeC4H16S4(N4Cl)2 clusters. Fe2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Fe–S bond lengths. Both Fe–Cl bond lengths are 2.55 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.},
doi = {10.17188/1287583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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