Materials Data on Ba3(BrO)2 by Materials Project

doi:10.17188/1288717

Title: Materials Data on Ba3(BrO)2 by Materials Project

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Abstract

Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-752648

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; Ba3(BrO)2; Ba-Br-O

OSTI Identifier:: 1288717

DOI:: https://doi.org/10.17188/1288717

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                    The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288717.

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                    The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288717

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                    The Materials Project. 2020.  
"Materials Data on Ba3(BrO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288717.  https://www.osti.gov/servlets/purl/1288717. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288717,

  title        = {Materials Data on Ba3(BrO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},

  doi          = {10.17188/1288717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288717

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