Materials Data on Na2NbO3F5 by Materials Project

doi:10.17188/1717636

Title: Materials Data on Na2NbO3F5 by Materials Project

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Abstract

Na2NbO3F5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 hexagonal pyramids that share corners with two equivalent NbO2F5 pentagonal bipyramids, edges with two equivalent NaOF6 hexagonal pyramids, and edges with two equivalent NbO2F5 pentagonal bipyramids. The Na–O bond length is 2.43 Å. There are a spread of Na–F bond distances ranging from 2.39–2.63 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two O and five F atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.28–2.71 Å. Nb is bonded to two O and five F atoms to form distorted NbO2F5 pentagonal bipyramids that share corners with two equivalent NaOF6 hexagonal pyramids and edges with two equivalent NaOF6 hexagonal pyramids. Both Nb–O bond lengths are 2.00 Å. There are a spread of Nb–F bond distances ranging from 1.94–2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1221347

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; Na2NbO3F5; F-Na-Nb-O

OSTI Identifier:: 1717636

DOI:: https://doi.org/10.17188/1717636

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                    The Materials Project. Materials Data on Na2NbO3F5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717636.

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                    The Materials Project. Materials Data on Na2NbO3F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717636

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                    The Materials Project. 2019.  
"Materials Data on Na2NbO3F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717636.  https://www.osti.gov/servlets/purl/1717636. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1717636,

  title        = {Materials Data on Na2NbO3F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2NbO3F5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 hexagonal pyramids that share corners with two equivalent NbO2F5 pentagonal bipyramids, edges with two equivalent NaOF6 hexagonal pyramids, and edges with two equivalent NbO2F5 pentagonal bipyramids. The Na–O bond length is 2.43 Å. There are a spread of Na–F bond distances ranging from 2.39–2.63 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two O and five F atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.28–2.71 Å. Nb is bonded to two O and five F atoms to form distorted NbO2F5 pentagonal bipyramids that share corners with two equivalent NaOF6 hexagonal pyramids and edges with two equivalent NaOF6 hexagonal pyramids. Both Nb–O bond lengths are 2.00 Å. There are a spread of Nb–F bond distances ranging from 1.94–2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Nb, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nb, and one O atom. In the third O site, O is bonded in a single-bond geometry to one Na atom. There are five inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the second F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the third F site, F is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the fifth F site, F is bonded to three Na and one Nb atom to form corner-sharing FNa3Nb tetrahedra.},

  doi          = {10.17188/1717636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1717636

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