Materials Data on CoH18C6SO10 by Materials Project

doi:10.17188/1288300

Title: Materials Data on CoH18C6SO10 by Materials Project

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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 »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-744689

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Co-H-O-S; CoH18C6SO10; crystal structure

OSTI Identifier:: 1288300

DOI:: https://doi.org/10.17188/1288300

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                    Materials Data on CoH18C6SO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288300.

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                    Materials Data on CoH18C6SO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288300

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                    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 04:00:00 UTC 2020

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@article{osti_1288300,

  title        = {Materials Data on CoH18C6SO10 by 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}

}

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