Materials Data on CoH9C3N7O2 by Materials Project

doi:10.17188/1680252

Title: Materials Data on CoH9C3N7O2 by Materials Project

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Abstract

CoCH(N3O)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CoCH(N3O)2 ribbons oriented in the (1, 0, 0) direction. In each CoCH(N3O)2 ribbon, Co4+ is bonded to four N3- and two O2- atoms to form edge-sharing CoN4O2 octahedra. There are a spread of Co–N bond distances ranging from 2.13–2.16 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.21 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Co4+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1200667

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; CoH9C3N7O2; C-Co-H-N-O

OSTI Identifier:: 1680252

DOI:: https://doi.org/10.17188/1680252

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                    The Materials Project. Materials Data on CoH9C3N7O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680252.

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                    The Materials Project. Materials Data on CoH9C3N7O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680252

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                    The Materials Project. 2020.  
"Materials Data on CoH9C3N7O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680252.  https://www.osti.gov/servlets/purl/1680252. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680252,

  title        = {Materials Data on CoH9C3N7O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoCH(N3O)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CoCH(N3O)2 ribbons oriented in the (1, 0, 0) direction. In each CoCH(N3O)2 ribbon, Co4+ is bonded to four N3- and two O2- atoms to form edge-sharing CoN4O2 octahedra. There are a spread of Co–N bond distances ranging from 2.13–2.16 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.21 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.20 Å. In the fifth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the sixth N3- site, N3- is bonded in a single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom.},

  doi          = {10.17188/1680252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680252

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