Materials Data on CoH7C3NO7 by Materials Project

doi:10.17188/1696038

Title: Materials Data on CoH7C3NO7 by Materials Project

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Abstract

CoC3NH7O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.20 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203013

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; CoH7C3NO7; C-Co-H-N-O

OSTI Identifier:: 1696038

DOI:: https://doi.org/10.17188/1696038

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                    The Materials Project. Materials Data on CoH7C3NO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1696038.

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                    The Materials Project. Materials Data on CoH7C3NO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696038

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                    The Materials Project. 2019.  
"Materials Data on CoH7C3NO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696038.  https://www.osti.gov/servlets/purl/1696038. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1696038,

  title        = {Materials Data on CoH7C3NO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoC3NH7O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.20 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth H1+ site, H1+ is bonded in a distorted 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 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3- and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one C+2.67+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom.},

  doi          = {10.17188/1696038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1696038

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