Materials Data on NaB3SeO7 by Materials Project

doi:10.17188/1677209

Title: Materials Data on NaB3SeO7 by Materials Project

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Abstract

NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1202375

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; NaB3SeO7; B-Na-O-Se

OSTI Identifier:: 1677209

DOI:: https://doi.org/10.17188/1677209

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                    The Materials Project. Materials Data on NaB3SeO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677209.

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                    The Materials Project. Materials Data on NaB3SeO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677209

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                    The Materials Project. 2020.  
"Materials Data on NaB3SeO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677209.  https://www.osti.gov/servlets/purl/1677209. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677209,

  title        = {Materials Data on NaB3SeO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se4+ atom.},

  doi          = {10.17188/1677209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677209

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