Materials Data on CoH6C2S2N2O3 by Materials Project

doi:10.17188/1288034

Title: Materials Data on CoH6C2S2N2O3 by Materials Project

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Abstract

CoC2H4S2(NO)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two CoC2H4S2(NO)2 sheets oriented in the (1, 0, 0) direction. In each CoC2H4S2(NO)2 sheet, Co2+ is bonded in a distorted octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Co–N bond lengths are 2.01 Å. Both Co–S bond lengths are 2.60 Å. Both Co–O bond lengths are 2.10 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted water-like geometry to one Co2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-743619

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; CoH6C2S2N2O3; C-Co-H-N-O-S

OSTI Identifier:: 1288034

DOI:: https://doi.org/10.17188/1288034

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                    The Materials Project. Materials Data on CoH6C2S2N2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288034.

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                    The Materials Project. Materials Data on CoH6C2S2N2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288034

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                    The Materials Project. 2020.  
"Materials Data on CoH6C2S2N2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288034.  https://www.osti.gov/servlets/purl/1288034. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1288034,

  title        = {Materials Data on CoH6C2S2N2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoC2H4S2(NO)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two CoC2H4S2(NO)2 sheets oriented in the (1, 0, 0) direction. In each CoC2H4S2(NO)2 sheet, Co2+ is bonded in a distorted octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Co–N bond lengths are 2.01 Å. Both Co–S bond lengths are 2.60 Å. Both Co–O bond lengths are 2.10 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted water-like geometry to one Co2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.},

  doi          = {10.17188/1288034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288034

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