Materials Data on CoH18C4N8(ClO)4 by Materials Project

doi:10.17188/1288290

Title: Materials Data on CoH18C4N8(ClO)4 by Materials Project

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Abstract

CoC4N8H18(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC4N8H18(OCl)4 clusters. Co2+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Co–O bond lengths are 2.15 Å. There are two shorter (2.38 Å) and two longer (2.54 Å) Co–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. Inmore »« less

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-744629

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-Co-H-N-O; CoH18C4N8(ClO)4; crystal structure

OSTI Identifier:: 1288290

DOI:: https://doi.org/10.17188/1288290

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                    Materials Data on CoH18C4N8(ClO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288290.

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                    Materials Data on CoH18C4N8(ClO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288290

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                    2020.  
"Materials Data on CoH18C4N8(ClO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288290.  https://www.osti.gov/servlets/purl/1288290. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1288290,

  title        = {Materials Data on CoH18C4N8(ClO)4 by Materials Project},

  
  abstractNote = {CoC4N8H18(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC4N8H18(OCl)4 clusters. Co2+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Co–O bond lengths are 2.15 Å. There are two shorter (2.38 Å) and two longer (2.54 Å) Co–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. 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 O2- atom. The H–O bond length is 0.99 Å. 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 N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.},

  doi          = {10.17188/1288290},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288290

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