Materials Data on NbOF3 by Materials Project

doi:10.17188/1289135

Title: Materials Data on NbOF3 by Materials Project

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Abstract

NbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOF3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.92 Å) and one longer (1.97 Å) Nb–O bond length. There are two shorter (1.88 Å) and two longer (2.14 Å) Nb–F bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-753785

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; NbOF3; F-Nb-O

OSTI Identifier:: 1289135

DOI:: https://doi.org/10.17188/1289135

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                    The Materials Project. Materials Data on NbOF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289135.

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                    The Materials Project. Materials Data on NbOF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289135

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                    The Materials Project. 2020.  
"Materials Data on NbOF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289135.  https://www.osti.gov/servlets/purl/1289135. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1289135,

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

  author       = {The Materials Project},

  abstractNote = {NbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOF3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.92 Å) and one longer (1.97 Å) Nb–O bond length. There are two shorter (1.88 Å) and two longer (2.14 Å) Nb–F bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1289135},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289135

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