Materials Data on CoH10C4(NO2)4 by Materials Project

doi:10.17188/1711046

Title: Materials Data on CoH10C4(NO2)4 by Materials Project

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Abstract

CoC4H10(NO2)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four CoC4H10(NO2)4 clusters. Co2+ is bonded in an octahedral geometry to two N3- and four O2- atoms. There are one shorter (2.12 Å) and one longer (2.19 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.34 Å. The C–O bond length is 1.26 Å. 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 (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.26 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent N3- sites. In the firstmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1195103

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; CoH10C4(NO2)4; C-Co-H-N-O

OSTI Identifier:: 1711046

DOI:: https://doi.org/10.17188/1711046

Citation Formats


                    The Materials Project. Materials Data on CoH10C4(NO2)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711046.

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                    The Materials Project. Materials Data on CoH10C4(NO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711046

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                    The Materials Project. 2019.  
"Materials Data on CoH10C4(NO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711046.  https://www.osti.gov/servlets/purl/1711046. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1711046,

  title        = {Materials Data on CoH10C4(NO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoC4H10(NO2)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four CoC4H10(NO2)4 clusters. Co2+ is bonded in an octahedral geometry to two N3- and four O2- atoms. There are one shorter (2.12 Å) and one longer (2.19 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.34 Å. The C–O bond length is 1.26 Å. 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 (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.26 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Co2+, one N3-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one C4+, one N3-, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Co2+, one N3-, and two H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one C4+, one N3-, and one H1+ atom. The N–H bond length is 1.04 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.},

  doi          = {10.17188/1711046},

  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/10.17188/1711046

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