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Title: Materials Data on FeH21C7S3N by Materials Project

Abstract

FeH9(CS)3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two FeH9(CS)3 clusters. In each FeH9(CS)3 cluster, Fe2+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.36 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.84 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+more » site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C2- atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe2+ and one C2- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C2- atom.« less

Publication Date:
Other Number(s):
mp-1201806
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; FeH21C7S3N; C-Fe-H-N-S
OSTI Identifier:
1662357
DOI:
https://doi.org/10.17188/1662357

Citation Formats

The Materials Project. Materials Data on FeH21C7S3N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662357.
The Materials Project. Materials Data on FeH21C7S3N by Materials Project. United States. doi:https://doi.org/10.17188/1662357
The Materials Project. 2019. "Materials Data on FeH21C7S3N by Materials Project". United States. doi:https://doi.org/10.17188/1662357. https://www.osti.gov/servlets/purl/1662357. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662357,
title = {Materials Data on FeH21C7S3N by Materials Project},
author = {The Materials Project},
abstractNote = {FeH9(CS)3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two FeH9(CS)3 clusters. In each FeH9(CS)3 cluster, Fe2+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.36 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.84 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C2- atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe2+ and one C2- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C2- atom.},
doi = {10.17188/1662357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}