Materials Data on Nb(NF4)3 by Materials Project

doi:10.17188/1686649

Title: Materials Data on Nb(NF4)3 by Materials Project

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Abstract

NbNF8(NF2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four difluoroamine molecules and two NbNF8 ribbons oriented in the (0, 0, 1) direction. In each NbNF8 ribbon, Nb5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (1.99 Å) and four longer (2.17 Å) Nb–F bond lengths. N+2.33+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Nb5+ and one N+2.33+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210548

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; Nb(NF4)3; F-N-Nb

OSTI Identifier:: 1686649

DOI:: https://doi.org/10.17188/1686649

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                    The Materials Project. Materials Data on Nb(NF4)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686649.

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                    The Materials Project. Materials Data on Nb(NF4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686649

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                    The Materials Project. 2019.  
"Materials Data on Nb(NF4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686649.  https://www.osti.gov/servlets/purl/1686649. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1686649,

  title        = {Materials Data on Nb(NF4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbNF8(NF2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four difluoroamine molecules and two NbNF8 ribbons oriented in the (0, 0, 1) direction. In each NbNF8 ribbon, Nb5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (1.99 Å) and four longer (2.17 Å) Nb–F bond lengths. N+2.33+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Nb5+ and one N+2.33+ atom.},

  doi          = {10.17188/1686649},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1686649

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