Materials Data on NaTeF5 by Materials Project

doi:10.17188/1203705

Title: Materials Data on NaTeF5 by Materials Project

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Abstract

NaTeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with five equivalent TeF5 square pyramids, edges with two equivalent NaF7 pentagonal bipyramids, and an edgeedge with one TeF5 square pyramid. There are a spread of Na–F bond distances ranging from 2.30–2.68 Å. Te4+ is bonded to five F1- atoms to form TeF5 square pyramids that share corners with five equivalent NaF7 pentagonal bipyramids and an edgeedge with one NaF7 pentagonal bipyramid. There are a spread of Te–F bond distances ranging from 1.92–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Te4+ atom.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-29355

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; NaTeF5; F-Na-Te

OSTI Identifier:: 1203705

DOI:: https://doi.org/10.17188/1203705

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                    The Materials Project. Materials Data on NaTeF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203705.

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                    The Materials Project. Materials Data on NaTeF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203705

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                    The Materials Project. 2020.  
"Materials Data on NaTeF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203705.  https://www.osti.gov/servlets/purl/1203705. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1203705,

  title        = {Materials Data on NaTeF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with five equivalent TeF5 square pyramids, edges with two equivalent NaF7 pentagonal bipyramids, and an edgeedge with one TeF5 square pyramid. There are a spread of Na–F bond distances ranging from 2.30–2.68 Å. Te4+ is bonded to five F1- atoms to form TeF5 square pyramids that share corners with five equivalent NaF7 pentagonal bipyramids and an edgeedge with one NaF7 pentagonal bipyramid. There are a spread of Te–F bond distances ranging from 1.92–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Te4+ atom.},

  doi          = {10.17188/1203705},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203705

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