Materials Data on BaYBr5 by Materials Project

doi:10.17188/1305540

Title: Materials Data on BaYBr5 by Materials Project

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Abstract

BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.94 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 43–50°. There are a spread of Y–Br bond distances ranging from 2.74–2.82 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 43–50°. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Sun May 31 00:00:00 EDT 2020

Other Number(s):: mp-778355

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:: 1305540

DOI:: https://doi.org/10.17188/1305540

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                    The Materials Project. Materials Data on BaYBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305540.

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                    The Materials Project. Materials Data on BaYBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305540

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                    The Materials Project. 2020.  
"Materials Data on BaYBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305540.  https://www.osti.gov/servlets/purl/1305540. Pub date:Sun May 31 00:00:00 EDT 2020

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@article{osti_1305540,

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

  author       = {The Materials Project},

  abstractNote = {BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.42–3.94 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 43–50°. There are a spread of Y–Br bond distances ranging from 2.74–2.82 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 43–50°. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.},

  doi          = {10.17188/1305540},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 31 00:00:00 EDT 2020},

  month        = {Sun May 31 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1305540

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