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Title: Materials Data on Fe2C8SO10 by Materials Project

Abstract

Fe2C8SO10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe2C8SO10 clusters. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. The Fe–S bond length is 2.26 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ ismore » bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C2+ site, C2+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two O2- atoms. Both S–O bond lengths are 1.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.« less

Publication Date:
Other Number(s):
mp-647840
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; Fe2C8SO10; C-Fe-O-S
OSTI Identifier:
1280779
DOI:
https://doi.org/10.17188/1280779

Citation Formats

The Materials Project. Materials Data on Fe2C8SO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280779.
The Materials Project. Materials Data on Fe2C8SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1280779
The Materials Project. 2020. "Materials Data on Fe2C8SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1280779. https://www.osti.gov/servlets/purl/1280779. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280779,
title = {Materials Data on Fe2C8SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2C8SO10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe2C8SO10 clusters. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. The Fe–S bond length is 2.26 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C2+ site, C2+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two O2- atoms. Both S–O bond lengths are 1.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.},
doi = {10.17188/1280779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}