Materials Data on BaH(BrO3)2 by Materials Project

doi:10.17188/1695050

Title: Materials Data on BaH(BrO3)2 by Materials Project

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Abstract

BaH(O3Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one H and ten O atoms. The Ba–H bond length is 3.05 Å. There are a spread of Ba–O bond distances ranging from 2.81–3.09 Å. H is bonded in a single-bond geometry to one Ba atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.68 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.70 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 Å. Br is bonded in a trigonal non-coplanar geometry to three O atoms.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1214490

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; BaH(BrO3)2; Ba-Br-H-O

OSTI Identifier:: 1695050

DOI:: https://doi.org/10.17188/1695050

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                    The Materials Project. Materials Data on BaH(BrO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695050.

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                    The Materials Project. Materials Data on BaH(BrO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695050

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                    The Materials Project. 2019.  
"Materials Data on BaH(BrO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695050.  https://www.osti.gov/servlets/purl/1695050. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1695050,

  title        = {Materials Data on BaH(BrO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaH(O3Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one H and ten O atoms. The Ba–H bond length is 3.05 Å. There are a spread of Ba–O bond distances ranging from 2.81–3.09 Å. H is bonded in a single-bond geometry to one Ba atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.68 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.70 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 Å. Br is bonded in a trigonal non-coplanar geometry to three O atoms.},

  doi          = {10.17188/1695050},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1695050

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