Materials Data on NiNF3 by Materials Project

doi:10.17188/1716894

Title: Materials Data on NiNF3 by Materials Project

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Abstract

(NiF3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of six ammonia molecules and one NiF3 framework. In the NiF3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–F bond lengths are 1.93 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ni2+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-1192886

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; NiNF3; F-N-Ni

OSTI Identifier:: 1716894

DOI:: https://doi.org/10.17188/1716894

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                    The Materials Project. Materials Data on NiNF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716894.

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                    The Materials Project. Materials Data on NiNF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716894

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                    The Materials Project. 2020.  
"Materials Data on NiNF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716894.  https://www.osti.gov/servlets/purl/1716894. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1716894,

  title        = {Materials Data on NiNF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NiF3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of six ammonia molecules and one NiF3 framework. In the NiF3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–F bond lengths are 1.93 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ni2+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.},

  doi          = {10.17188/1716894},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1716894

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