Materials Data on Na3NbAs2O9 by Materials Project

doi:10.17188/1273093

Title: Materials Data on Na3NbAs2O9 by Materials Project

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Abstract

Na3NbO(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.76–2.52 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.85 Å. There are nine inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-565593

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; Na3NbAs2O9; As-Na-Nb-O

OSTI Identifier:: 1273093

DOI:: https://doi.org/10.17188/1273093

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                    The Materials Project. Materials Data on Na3NbAs2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273093.

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                    The Materials Project. Materials Data on Na3NbAs2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273093

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                    The Materials Project. 2020.  
"Materials Data on Na3NbAs2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273093.  https://www.osti.gov/servlets/purl/1273093. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1273093,

  title        = {Materials Data on Na3NbAs2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3NbO(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.76–2.52 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+, one Nb5+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Nb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nb5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.38 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one O2- atom. The O–O bond length is 1.44 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Nb5+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one As5+, and one O2- atom.},

  doi          = {10.17188/1273093},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1273093

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