Materials Data on NbClF8 by Materials Project

doi:10.17188/1280882

Title: Materials Data on NbClF8 by Materials Project

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Abstract

NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.

Authors:: The Materials Project

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

Other Number(s):: mp-649253

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; NbClF8; Cl-F-Nb

OSTI Identifier:: 1280882

DOI:: https://doi.org/10.17188/1280882

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                    The Materials Project. Materials Data on NbClF8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280882.

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                    The Materials Project. Materials Data on NbClF8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280882

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                    The Materials Project. 2020.  
"Materials Data on NbClF8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280882.  https://www.osti.gov/servlets/purl/1280882. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1280882,

  title        = {Materials Data on NbClF8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.},

  doi          = {10.17188/1280882},

  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/10.17188/1280882

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