Materials Data on CoH20C22(N5O3)2 by Materials Project

doi:10.17188/1652183

Title: Materials Data on CoH20C22(N5O3)2 by Materials Project

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Abstract

(C)4CoC6H8(N4O3)2(CH)8(C2NH2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight medicinal charcoal molecules, sixteen medicinal charcoal molecules, four n-methyl methanimine molecules, and two CoC6H8(N4O3)2 clusters. In each CoC6H8(N4O3)2 cluster, Co2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are a spread of Co–N bond distances ranging from 2.09–2.23 Å. Both Co–O bond lengths are 2.14 Å. There are three inequivalent C+0.91+ sites. In the first C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C+0.91+ site, C+0.91+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204304

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; CoH20C22(N5O3)2; C-Co-H-N-O

OSTI Identifier:: 1652183

DOI:: https://doi.org/10.17188/1652183

Citation Formats


                    The Materials Project. Materials Data on CoH20C22(N5O3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652183.

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                    The Materials Project. Materials Data on CoH20C22(N5O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652183

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                    The Materials Project. 2019.  
"Materials Data on CoH20C22(N5O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652183.  https://www.osti.gov/servlets/purl/1652183. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652183,

  title        = {Materials Data on CoH20C22(N5O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C)4CoC6H8(N4O3)2(CH)8(C2NH2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight medicinal charcoal molecules, sixteen medicinal charcoal molecules, four n-methyl methanimine molecules, and two CoC6H8(N4O3)2 clusters. In each CoC6H8(N4O3)2 cluster, Co2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are a spread of Co–N bond distances ranging from 2.09–2.23 Å. Both Co–O bond lengths are 2.14 Å. There are three inequivalent C+0.91+ sites. In the first C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C+0.91+ site, C+0.91+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C+0.91+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C+0.91+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one C+0.91+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The N–N bond length is 1.38 Å. Both N–O bond lengths are 1.25 Å. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+0.91+ and one N3- atom. There are four 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.},

  doi          = {10.17188/1652183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652183

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