Materials Data on Na2B4O17 by Materials Project

doi:10.17188/1677779

Title: Materials Data on Na2B4O17 by Materials Project

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Abstract

(Na(BO4)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Na(BO4)2 framework. In the Na(BO4)2 framework, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Both O–O bond lengths are 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.more »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1180840

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; Na2B4O17; B-Na-O

OSTI Identifier:: 1677779

DOI:: https://doi.org/10.17188/1677779

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                    The Materials Project. Materials Data on Na2B4O17 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677779.

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                    The Materials Project. Materials Data on Na2B4O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677779

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                    The Materials Project. 2019.  
"Materials Data on Na2B4O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677779.  https://www.osti.gov/servlets/purl/1677779. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1677779,

  title        = {Materials Data on Na2B4O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Na(BO4)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Na(BO4)2 framework. In the Na(BO4)2 framework, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Both O–O bond lengths are 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one B atom.},

  doi          = {10.17188/1677779},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1677779

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