Materials Data on BaYBr5 by Materials Project

doi:10.17188/1289091

Title: Materials Data on BaYBr5 by Materials Project

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Abstract

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-753663

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; BaYBr5; Ba-Br-Y

OSTI Identifier:: 1289091

DOI:: https://doi.org/10.17188/1289091

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                    The Materials Project. Materials Data on BaYBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289091.

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                    The Materials Project. Materials Data on BaYBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289091

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                    The Materials Project. 2020.  
"Materials Data on BaYBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289091.  https://www.osti.gov/servlets/purl/1289091. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1289091,

  title        = {Materials Data on BaYBr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},

  doi          = {10.17188/1289091},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1289091

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