Materials Data on Ba3(BrO)2 by Materials Project

doi:10.17188/1306422

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

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Abstract

Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.63 Å) and two longer (3.84 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Br1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.42 Å) and two longer (3.93 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.71 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometrymore » to three equivalent Ba2+ atoms.« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-779533

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:: 1306422

DOI:: https://doi.org/10.17188/1306422

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                    The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306422.

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                    The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306422

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                    The Materials Project. 2020.  
"Materials Data on Ba3(BrO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306422.  https://www.osti.gov/servlets/purl/1306422. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1306422,

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

  author       = {The Materials Project},

  abstractNote = {Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.63 Å) and two longer (3.84 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Br1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.42 Å) and two longer (3.93 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.71 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},

  doi          = {10.17188/1306422},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306422

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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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