Materials Data on Sc(NF2)3 by Materials Project

doi:10.17188/1678172

Title: Materials Data on Sc(NF2)3 by Materials Project

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Abstract

Sc(NF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sc(NF2)3 ribbons oriented in the (1, 1, 0) direction. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sc–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.82 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one N1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sc3+ and one N1+ atom.

Publication Date:: Fri May 01 04:00:00 UTC 2020

Other Number(s):: mp-1209230

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; F-N-Sc; Sc(NF2)3; crystal structure

OSTI Identifier:: 1678172

DOI:: https://doi.org/10.17188/1678172

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                    Materials Data on Sc(NF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678172.

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                    Materials Data on Sc(NF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678172

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                    2020.  
"Materials Data on Sc(NF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678172.  https://www.osti.gov/servlets/purl/1678172. Pub date:Fri May 01 04:00:00 UTC 2020

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@article{osti_1678172,

  title        = {Materials Data on Sc(NF2)3 by Materials Project},

  
  abstractNote = {Sc(NF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sc(NF2)3 ribbons oriented in the (1, 1, 0) direction. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sc–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.82 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one N1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sc3+ and one N1+ atom.},

  doi          = {10.17188/1678172},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 04:00:00 UTC 2020},

  month        = {Fri May 01 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1678172

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