Materials Data on BaBr2 by Materials Project

doi:10.17188/1201680

Title: Materials Data on BaBr2 by Materials Project

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Abstract

BaBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.28–3.90 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-27456

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; Ba-Br; BaBr2; crystal structure

OSTI Identifier:: 1201680

DOI:: https://doi.org/10.17188/1201680

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                    Materials Data on BaBr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201680.

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                    Materials Data on BaBr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201680

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                    2020.  
"Materials Data on BaBr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201680.  https://www.osti.gov/servlets/purl/1201680. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1201680,

  title        = {Materials Data on BaBr2 by Materials Project},

  
  abstractNote = {BaBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.28–3.90 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.},

  doi          = {10.17188/1201680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201680

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