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Title: Materials Data on Fe3C10SO10 by Materials Project

Abstract

Fe3C9SO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SO9 clusters. In each Fe3C9SO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.25 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to onemore » Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-648633
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; Fe3C10SO10; C-Fe-O-S
OSTI Identifier:
1280830
DOI:
https://doi.org/10.17188/1280830

Citation Formats

The Materials Project. Materials Data on Fe3C10SO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280830.
The Materials Project. Materials Data on Fe3C10SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1280830
The Materials Project. 2020. "Materials Data on Fe3C10SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1280830. https://www.osti.gov/servlets/purl/1280830. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280830,
title = {Materials Data on Fe3C10SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3C9SO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SO9 clusters. In each Fe3C9SO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.25 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.},
doi = {10.17188/1280830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}