Materials Data on NaBrO3 by Materials Project

doi:10.17188/1277641

Title: Materials Data on NaBrO3 by Materials Project

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Abstract

NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.33–2.71 Å. In the second 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 2.33–2.72 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 2.33–2.73 Å. In the fourth 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 2.33–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a 3-coordinatemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-608595

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; NaBrO3; Br-Na-O

OSTI Identifier:: 1277641

DOI:: https://doi.org/10.17188/1277641

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                    The Materials Project. Materials Data on NaBrO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1277641.

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                    The Materials Project. Materials Data on NaBrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277641

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                    The Materials Project. 2019.  
"Materials Data on NaBrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277641.  https://www.osti.gov/servlets/purl/1277641. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1277641,

  title        = {Materials Data on NaBrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.33–2.71 Å. In the second 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 2.33–2.72 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 2.33–2.73 Å. In the fourth 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 2.33–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. There are four inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the third Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.},

  doi          = {10.17188/1277641},

  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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