Materials Data on Co3OF5 by Materials Project

doi:10.17188/1711291

Title: Materials Data on Co3OF5 by Materials Project

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Abstract

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

Publication Date:: 2020-06-05

Other Number(s):: mp-755475

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-F-O; Co3OF5; crystal structure

OSTI Identifier:: 1711291

DOI:: https://doi.org/10.17188/1711291

Citation Formats


                    Materials Data on Co3OF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711291.

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                    Materials Data on Co3OF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711291

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                    2020.  
"Materials Data on Co3OF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711291.  https://www.osti.gov/servlets/purl/1711291. Pub date:Fri Jun 05 04:00:00 UTC 2020

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@article{osti_1711291,

  title        = {Materials Data on Co3OF5 by Materials Project},

  
  abstractNote = {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},

  doi          = {10.17188/1711291},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1711291

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Materials Data on Co3OF5 by Materials Project

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Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 1.77 Å. There are four shorter (2.07 Å) and one longer (2.10 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5more »« less
Materials Data on Co3OF5 by Materials Project

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Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Co–O bond length is 1.77 Å. There are one shorter (1.95 Å) and four longer (2.05 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to two O2- and four F1- atoms to formmore »« less
Materials Data on Co3OF5 by Materials Project

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Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. The Co–O bond length is 1.87 Å. There are a spread of Co–F bond distances ranging from 2.03–2.07 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form CoF6 octahedra that sharemore »« less
Materials Data on Co3OF5 by Materials Project

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Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.04–2.13 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. Themore »« less
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Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. The Co–O bond length is 1.85 Å. There are a spread of Co–F bond distances ranging from 2.05–2.11 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to formmore »« less

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