Materials Data on Ta(NF2)3 by Materials Project

doi:10.17188/1687968

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

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Abstract

TaNF6N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules and one TaNF6 ribbon oriented in the (1, 0, 0) direction. In the TaNF6 ribbon, Ta5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.89 Å) and two longer (2.03 Å) Ta–F bond length. N+0.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.77 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ta5+ and one N+0.33+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1208688

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; Ta(NF2)3; F-N-Ta

OSTI Identifier:: 1687968

DOI:: https://doi.org/10.17188/1687968

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                    The Materials Project. Materials Data on Ta(NF2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1687968.

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                    The Materials Project. Materials Data on Ta(NF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687968

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                    The Materials Project. 2019.  
"Materials Data on Ta(NF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687968.  https://www.osti.gov/servlets/purl/1687968. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1687968,

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

  author       = {The Materials Project},

  abstractNote = {TaNF6N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules and one TaNF6 ribbon oriented in the (1, 0, 0) direction. In the TaNF6 ribbon, Ta5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.89 Å) and two longer (2.03 Å) Ta–F bond length. N+0.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.77 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ta5+ and one N+0.33+ atom.},

  doi          = {10.17188/1687968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1687968

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