Materials Data on NaZnF3 by Materials Project

doi:10.17188/1207444

Title: Materials Data on NaZnF3 by Materials Project

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Abstract

NaZnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.81 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.06 Å) and four longer (2.07 Å) Zn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FNa2Zn2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-3795

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; NaZnF3; F-Na-Zn

OSTI Identifier:: 1207444

DOI:: https://doi.org/10.17188/1207444

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                    The Materials Project. Materials Data on NaZnF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207444.

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                    The Materials Project. Materials Data on NaZnF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207444

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                    The Materials Project. 2020.  
"Materials Data on NaZnF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207444.  https://www.osti.gov/servlets/purl/1207444. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1207444,

  title        = {Materials Data on NaZnF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaZnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.81 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.06 Å) and four longer (2.07 Å) Zn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FNa2Zn2 tetrahedra.},

  doi          = {10.17188/1207444},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207444

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