Materials Data on Ba3(BrO)2 by Materials Project

doi:10.17188/1300243

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 six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.74 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.66 Å. There are a spread of Ba–Br bond distances ranging from 3.43–3.70 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.89 Å. In the fifth Ba2+ site, Ba2+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-30

Other Number(s):: mp-771008

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:: 1300243

DOI:: https://doi.org/10.17188/1300243

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                    The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300243.

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                    The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300243

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                    The Materials Project. 2020.  
"Materials Data on Ba3(BrO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300243.  https://www.osti.gov/servlets/purl/1300243. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1300243,

  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 six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.74 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.66 Å. There are a spread of Ba–Br bond distances ranging from 3.43–3.70 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and five Br1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.41–3.84 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.66 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) Ba–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a distorted pentagonal planar geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},

  doi          = {10.17188/1300243},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1300243

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Materials Data on Ba3(BrO)2 by Materials Project

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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 frommore »« less
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