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Title: Materials Data on CoH18C6SO10 by Materials Project

Abstract

(CoC5H13SO9)2(CH2)2H2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules, four methane molecules, four water molecules, and four CoC5H13SO9 clusters. In each CoC5H13SO9 cluster, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.35 Å. There are five inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.09 Å. The C–O bond length is 1.46 Å. In the second C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.09 Å. The C–O bond length is 1.47 Å. In the third C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.43more » Å) C–O bond length. In the fifth C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two C+0.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one C+0.33+, and one O2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one C+0.33+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one C+0.33+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+0.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744689
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; CoH18C6SO10; C-Co-H-O-S
OSTI Identifier:
1288300
DOI:
https://doi.org/10.17188/1288300

Citation Formats

The Materials Project. Materials Data on CoH18C6SO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288300.
The Materials Project. Materials Data on CoH18C6SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1288300
The Materials Project. 2020. "Materials Data on CoH18C6SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1288300. https://www.osti.gov/servlets/purl/1288300. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288300,
title = {Materials Data on CoH18C6SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {(CoC5H13SO9)2(CH2)2H2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules, four methane molecules, four water molecules, and four CoC5H13SO9 clusters. In each CoC5H13SO9 cluster, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.35 Å. There are five inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.09 Å. The C–O bond length is 1.46 Å. In the second C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.09 Å. The C–O bond length is 1.47 Å. In the third C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. In the fifth C+0.33+ site, C+0.33+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33+ atom. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two C+0.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one C+0.33+, and one O2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one C+0.33+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one C+0.33+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+0.33+ atom.},
doi = {10.17188/1288300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}