Materials Data on NbV3O10 by Materials Project

doi:10.17188/1304358

Title: Materials Data on NbV3O10 by Materials Project

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Abstract

NbV3O10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NbV3O10 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to four equivalent O2- atoms to form NbO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Nb–O bond lengths are 1.87 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent NbO4 tetrahedra and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one V5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-776661

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; NbV3O10; Nb-O-V

OSTI Identifier:: 1304358

DOI:: https://doi.org/10.17188/1304358

Citation Formats


                    The Materials Project. Materials Data on NbV3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304358.

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                    The Materials Project. Materials Data on NbV3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304358

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                    The Materials Project. 2020.  
"Materials Data on NbV3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304358.  https://www.osti.gov/servlets/purl/1304358. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1304358,

  title        = {Materials Data on NbV3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbV3O10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NbV3O10 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to four equivalent O2- atoms to form NbO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Nb–O bond lengths are 1.87 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent NbO4 tetrahedra and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one V5+ atom.},

  doi          = {10.17188/1304358},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1304358

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