Materials Data on BaNaLi3(BO2)6 by Materials Project

doi:10.17188/1350766

Title: Materials Data on BaNaLi3(BO2)6 by Materials Project

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Abstract

Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.45 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2-more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1019555

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ba-Li-Na-O; BaNaLi3(BO2)6; crystal structure

OSTI Identifier:: 1350766

DOI:: https://doi.org/10.17188/1350766

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                    Materials Data on BaNaLi3(BO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350766.

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                    Materials Data on BaNaLi3(BO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1350766

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                    2020.  
"Materials Data on BaNaLi3(BO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1350766.  https://www.osti.gov/servlets/purl/1350766. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1350766,

  title        = {Materials Data on BaNaLi3(BO2)6 by Materials Project},

  
  abstractNote = {Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.45 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+, one Ba2+, and one B3+ atom.},

  doi          = {10.17188/1350766},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1350766

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