Materials Data on BaYBr5 by Materials Project

doi:10.17188/1289218

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 in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.39–3.73 Å. Y3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.90–3.16 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-754021

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-Br-Y; BaYBr5; crystal structure

OSTI Identifier:: 1289218

DOI:: https://doi.org/10.17188/1289218

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                    Materials Data on BaYBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289218.

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                    Materials Data on BaYBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289218

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                    2020.  
"Materials Data on BaYBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289218.  https://www.osti.gov/servlets/purl/1289218. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1289218,

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

  
  abstractNote = {BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.39–3.73 Å. Y3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.90–3.16 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.},

  doi          = {10.17188/1289218},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1289218

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