Materials Data on Na3Y(BO3)2 by Materials Project

doi:10.17188/1269131

Title: Materials Data on Na3Y(BO3)2 by Materials Project

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Abstract

Na3Y(BO3)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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the third 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 2.33–2.55 Å. Y3+ is bonded to seven O2- atoms to form corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-556039

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; Na3Y(BO3)2; B-Na-O-Y

OSTI Identifier:: 1269131

DOI:: https://doi.org/10.17188/1269131

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                    The Materials Project. Materials Data on Na3Y(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269131.

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                    The Materials Project. Materials Data on Na3Y(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269131

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                    The Materials Project. 2020.  
"Materials Data on Na3Y(BO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269131.  https://www.osti.gov/servlets/purl/1269131. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269131,

  title        = {Materials Data on Na3Y(BO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Y(BO3)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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the third 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 2.33–2.55 Å. Y3+ is bonded to seven O2- atoms to form corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Y3+, and one B3+ atom.},

  doi          = {10.17188/1269131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1269131

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