Materials Data on NbOF3 by Materials Project

doi:10.17188/1292579

Title: Materials Data on NbOF3 by Materials Project

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Abstract

NbOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. The Nb–O bond length is 1.72 Å. There are a spread of Nb–F bond distances ranging from 1.89–2.39 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.

Publication Date:: 2020-07-13

Other Number(s):: mp-762371

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; crystal structure; F-Nb-O; NbOF3

OSTI Identifier:: 1292579

DOI:: https://doi.org/10.17188/1292579

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                    Materials Data on NbOF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1292579.

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                    Materials Data on NbOF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1292579

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                    2020.  
"Materials Data on NbOF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1292579.  https://www.osti.gov/servlets/purl/1292579. Pub date:Mon Jul 13 20:00:00 EDT 2020

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@article{osti_1292579,

  title        = {Materials Data on NbOF3 by Materials Project},

  
  abstractNote = {NbOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. The Nb–O bond length is 1.72 Å. There are a spread of Nb–F bond distances ranging from 1.89–2.39 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1292579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1292579

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