Materials Data on BaY3Br11 by Materials Project

doi:10.17188/1289187

Title: Materials Data on BaY3Br11 by Materials Project

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Abstract

BaY3Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.03–3.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms. 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 bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Br1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-753942

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; BaY3Br11; Ba-Br-Y

OSTI Identifier:: 1289187

DOI:: https://doi.org/10.17188/1289187

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                    The Materials Project. Materials Data on BaY3Br11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289187.

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                    The Materials Project. Materials Data on BaY3Br11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289187

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                    The Materials Project. 2020.  
"Materials Data on BaY3Br11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289187.  https://www.osti.gov/servlets/purl/1289187. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1289187,

  title        = {Materials Data on BaY3Br11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaY3Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.03–3.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms. 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 bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Br–Y bond lengths are 2.83 Å.},

  doi          = {10.17188/1289187},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289187

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