Materials Data on Nb2CoO6 by Materials Project

doi:10.17188/1285483

Title: Materials Data on Nb2CoO6 by Materials Project

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Abstract

CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent CoO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight NbO6 octahedra,more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-699370

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; Nb2CoO6; Co-Nb-O

OSTI Identifier:: 1285483

DOI:: https://doi.org/10.17188/1285483

Citation Formats


                    The Materials Project. Materials Data on Nb2CoO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285483.

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                    The Materials Project. Materials Data on Nb2CoO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285483

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                    The Materials Project. 2020.  
"Materials Data on Nb2CoO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285483.  https://www.osti.gov/servlets/purl/1285483. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285483,

  title        = {Materials Data on Nb2CoO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent CoO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.},

  doi          = {10.17188/1285483},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285483

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