Materials Data on VCo3O8 by Materials Project

doi:10.17188/1651694

Title: Materials Data on VCo3O8 by Materials Project

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Abstract

VCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share cornersmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1101465

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; VCo3O8; Co-O-V

OSTI Identifier:: 1651694

DOI:: https://doi.org/10.17188/1651694

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                    The Materials Project. Materials Data on VCo3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651694.

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                    The Materials Project. Materials Data on VCo3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651694

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                    The Materials Project. 2020.  
"Materials Data on VCo3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651694.  https://www.osti.gov/servlets/purl/1651694. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1651694,

  title        = {Materials Data on VCo3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms.},

  doi          = {10.17188/1651694},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651694

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