Materials Data on CoHC4N3O7 by Materials Project

doi:10.17188/1677002

Title: Materials Data on CoHC4N3O7 by Materials Project

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Abstract

CoC4N3HO7 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Co2+ is bonded in a distorted octahedral geometry to two N+1.67- and four O2- atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 1.65–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1201351

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; CoHC4N3O7; C-Co-H-N-O

OSTI Identifier:: 1677002

DOI:: https://doi.org/10.17188/1677002

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                    The Materials Project. Materials Data on CoHC4N3O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677002.

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                    The Materials Project. Materials Data on CoHC4N3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677002

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                    The Materials Project. 2019.  
"Materials Data on CoHC4N3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677002.  https://www.osti.gov/servlets/purl/1677002. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677002,

  title        = {Materials Data on CoHC4N3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoC4N3HO7 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Co2+ is bonded in a distorted octahedral geometry to two N+1.67- and four O2- atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 1.65–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one Co2+ and two C4+ atoms. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N+1.67- site, N+1.67- is bonded in a 3-coordinate geometry to one Co2+ and two C4+ atoms. H1+ is bonded in a distorted linear geometry to one N+1.67- and one O2- atom. The H–O bond length is 1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The O–O bond length is 2.67 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+, one H1+, and one O2- atom. The O–O bond length is 2.94 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one C4+, and one O2- atom. The O–O bond length is 2.54 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.70 Å) and one longer (2.95 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom.},

  doi          = {10.17188/1677002},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1677002

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