Materials Data on BaYCl5 by Materials Project

doi:10.17188/1290557

Title: Materials Data on BaYCl5 by Materials Project

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Abstract

BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.55 Å. Y3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.73–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-756564

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; BaYCl5; Ba-Cl-Y

OSTI Identifier:: 1290557

DOI:: https://doi.org/10.17188/1290557

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                    The Materials Project. Materials Data on BaYCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290557.

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                    The Materials Project. Materials Data on BaYCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290557

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                    The Materials Project. 2020.  
"Materials Data on BaYCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290557.  https://www.osti.gov/servlets/purl/1290557. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290557,

  title        = {Materials Data on BaYCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.55 Å. Y3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.73–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.},

  doi          = {10.17188/1290557},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290557

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