Materials Data on CoBr2N6O by Materials Project

doi:10.17188/1744971

Title: Materials Data on CoBr2N6O by Materials Project

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Abstract

CoN5NO(Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four nitroxyl molecules, and four CoN5 clusters. In each CoN5 cluster, Co2+ is bonded in a distorted single-bond geometry to five N+1.67- atoms. There is one shorter (1.50 Å) and four longer (1.96 Å) Co–N bond length. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted T-shaped geometry to one Co2+ and two equivalent N+1.67- atoms. Both N–N bond lengths are 1.42 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted T-shaped geometry to one Co2+ and two equivalent N+1.67- atoms. In the third N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1182488

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; CoBr2N6O; Br-Co-N-O

OSTI Identifier:: 1744971

DOI:: https://doi.org/10.17188/1744971

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                    The Materials Project. Materials Data on CoBr2N6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744971.

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                    The Materials Project. Materials Data on CoBr2N6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1744971

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                    The Materials Project. 2020.  
"Materials Data on CoBr2N6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1744971.  https://www.osti.gov/servlets/purl/1744971. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1744971,

  title        = {Materials Data on CoBr2N6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoN5NO(Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four nitroxyl molecules, and four CoN5 clusters. In each CoN5 cluster, Co2+ is bonded in a distorted single-bond geometry to five N+1.67- atoms. There is one shorter (1.50 Å) and four longer (1.96 Å) Co–N bond length. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted T-shaped geometry to one Co2+ and two equivalent N+1.67- atoms. Both N–N bond lengths are 1.42 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted T-shaped geometry to one Co2+ and two equivalent N+1.67- atoms. In the third N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co2+ atom.},

  doi          = {10.17188/1744971},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744971

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