Materials Data on CoO2 by Materials Project

doi:10.17188/1318070

Title: Materials Data on CoO2 by Materials Project

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Abstract

Lix0CoO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two cobalt dihydroxide molecules. Co4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.56 Å. O2- is bonded in a single-bond geometry to one Co4+ atom.

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mvc-10954

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; Co-O; CoO2; crystal structure

OSTI Identifier:: 1318070

DOI:: https://doi.org/10.17188/1318070

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                    Materials Data on CoO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318070.

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                    Materials Data on CoO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318070

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                    2020.  
"Materials Data on CoO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318070.  https://www.osti.gov/servlets/purl/1318070. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1318070,

  title        = {Materials Data on CoO2 by Materials Project},

  
  abstractNote = {Lix0CoO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two cobalt dihydroxide molecules. Co4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.56 Å. O2- is bonded in a single-bond geometry to one Co4+ atom.},

  doi          = {10.17188/1318070},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318070

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Materials Data on CoO2 by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on CoO2 by Materials Project

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Lix0CoO2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.
Materials Data on CoO2 by Materials Project

Dataset

Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2-more »« less
Materials Data on CoO2 by Materials Project

Dataset

Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å.more »« less
Materials Data on CoO2 by Materials Project

Dataset

Lix0CoO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.79 Å) and four longer (2.04 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.

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