Materials Data on Na3ZrF7 by Materials Project

doi:10.17188/1207149

Title: Materials Data on Na3ZrF7 by Materials Project

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Abstract

Na3ZrF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the fifth F1- site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-36225

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; Na3ZrF7; F-Na-Zr

OSTI Identifier:: 1207149

DOI:: https://doi.org/10.17188/1207149

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                    The Materials Project. Materials Data on Na3ZrF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207149.

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                    The Materials Project. Materials Data on Na3ZrF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207149

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                    The Materials Project. 2020.  
"Materials Data on Na3ZrF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207149.  https://www.osti.gov/servlets/purl/1207149. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1207149,

  title        = {Materials Data on Na3ZrF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3ZrF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.},

  doi          = {10.17188/1207149},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207149

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