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Title: Materials Data on FeH12C8S2(NO)2 by Materials Project

Abstract

FeC8H12S2(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeC8H12S2(NO)2 ribbon oriented in the (1, 0, 0) direction. Fe2+ is bonded in an octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Fe–N bond lengths are 2.10 Å. Both Fe–S bond lengths are 2.63 Å. Both Fe–O bond lengths are 2.24 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. The C–C bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted single-bond geometry to two C and one O2- atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.24 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a distorted single-bond geometry to one N3- and onemore » S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Fe2+ and one C atom. O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1193721
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; FeH12C8S2(NO)2; C-Fe-H-N-O-S
OSTI Identifier:
1689381
DOI:
https://doi.org/10.17188/1689381

Citation Formats

The Materials Project. Materials Data on FeH12C8S2(NO)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689381.
The Materials Project. Materials Data on FeH12C8S2(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1689381
The Materials Project. 2019. "Materials Data on FeH12C8S2(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1689381. https://www.osti.gov/servlets/purl/1689381. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1689381,
title = {Materials Data on FeH12C8S2(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeC8H12S2(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeC8H12S2(NO)2 ribbon oriented in the (1, 0, 0) direction. Fe2+ is bonded in an octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Fe–N bond lengths are 2.10 Å. Both Fe–S bond lengths are 2.63 Å. Both Fe–O bond lengths are 2.24 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. The C–C bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted single-bond geometry to two C and one O2- atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.24 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Fe2+ and one C atom. O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C atom.},
doi = {10.17188/1689381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}