Materials Data on BaY2Br8 by Materials Project

doi:10.17188/1289252

Title: Materials Data on BaY2Br8 by Materials Project

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Abstract

BaY2Br8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.44 Å. Y3+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.60–2.92 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to 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 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-754116

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; BaY2Br8; Ba-Br-Y

OSTI Identifier:: 1289252

DOI:: https://doi.org/10.17188/1289252

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                    The Materials Project. Materials Data on BaY2Br8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289252.

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                    The Materials Project. Materials Data on BaY2Br8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289252

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                    The Materials Project. 2020.  
"Materials Data on BaY2Br8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289252.  https://www.osti.gov/servlets/purl/1289252. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1289252,

  title        = {Materials Data on BaY2Br8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaY2Br8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.44 Å. Y3+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.60–2.92 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to 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 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms.},

  doi          = {10.17188/1289252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1289252

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