Materials Data on NaB24S6(Br2O)12 by Materials Project

doi:10.17188/1751450

Title: Materials Data on NaB24S6(Br2O)12 by Materials Project

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Abstract

Na(SO2)6(BBr)24 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of forty-eight bromoborane molecules and two Na(SO2)6 clusters. In each Na(SO2)6 cluster, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. S+1.17- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.17- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+1.17- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1197248

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; NaB24S6(Br2O)12; B-Br-Na-O-S

OSTI Identifier:: 1751450

DOI:: https://doi.org/10.17188/1751450

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                    The Materials Project. Materials Data on NaB24S6(Br2O)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751450.

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                    The Materials Project. Materials Data on NaB24S6(Br2O)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751450

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                    The Materials Project. 2020.  
"Materials Data on NaB24S6(Br2O)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751450.  https://www.osti.gov/servlets/purl/1751450. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751450,

  title        = {Materials Data on NaB24S6(Br2O)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(SO2)6(BBr)24 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of forty-eight bromoborane molecules and two Na(SO2)6 clusters. In each Na(SO2)6 cluster, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. S+1.17- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.17- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+1.17- atom.},

  doi          = {10.17188/1751450},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751450

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