Materials Data on ZnNiF5 by Materials Project

doi:10.17188/1320692

Title: Materials Data on ZnNiF5 by Materials Project

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Abstract

NiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ni–F bond distances ranging from 1.86–1.98 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Zn–F bond distances ranging from 1.98–2.41 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ni3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mvc-3747

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; ZnNiF5; F-Ni-Zn

OSTI Identifier:: 1320692

DOI:: https://doi.org/10.17188/1320692

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                    The Materials Project. Materials Data on ZnNiF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320692.

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                    The Materials Project. Materials Data on ZnNiF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320692

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                    The Materials Project. 2020.  
"Materials Data on ZnNiF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320692.  https://www.osti.gov/servlets/purl/1320692. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320692,

  title        = {Materials Data on ZnNiF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ni–F bond distances ranging from 1.86–1.98 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Zn–F bond distances ranging from 1.98–2.41 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ni3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni3+ and one Zn2+ atom.},

  doi          = {10.17188/1320692},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320692

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