Materials Data on Na3NbOF6 by Materials Project

doi:10.17188/1271969

Title: Materials Data on Na3NbOF6 by Materials Project

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Abstract

Na3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and six F1- atoms to form distorted NaOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Na–O bond length is 2.39 Å. There are a spread of Na–F bond distances ranging from 2.26–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.70 Å. There are a spread of Na–F bond distances ranging from 2.29–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.60 Å. There are a spread of Na–F bond distances ranging from 2.31–2.63 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent NaOF6 pentagonal bipyramids and an edgeedge with one NaOF6 pentagonal bipyramid. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-561259

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; Na3NbOF6; F-Na-Nb-O

OSTI Identifier:: 1271969

DOI:: https://doi.org/10.17188/1271969

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                    The Materials Project. Materials Data on Na3NbOF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271969.

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                    The Materials Project. Materials Data on Na3NbOF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271969

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                    The Materials Project. 2020.  
"Materials Data on Na3NbOF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271969.  https://www.osti.gov/servlets/purl/1271969. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271969,

  title        = {Materials Data on Na3NbOF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and six F1- atoms to form distorted NaOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Na–O bond length is 2.39 Å. There are a spread of Na–F bond distances ranging from 2.26–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.70 Å. There are a spread of Na–F bond distances ranging from 2.29–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.60 Å. There are a spread of Na–F bond distances ranging from 2.31–2.63 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent NaOF6 pentagonal bipyramids and an edgeedge with one NaOF6 pentagonal bipyramid. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.06–2.14 Å. O2- is bonded in a 1-coordinate geometry to three Na1+ and one Nb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FNa3Nb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form distorted corner-sharing FNa3Nb tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FNa3Nb tetrahedra.},

  doi          = {10.17188/1271969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271969

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