Materials Data on Ba2YBr7 by Materials Project

doi:10.17188/1288710

Title: Materials Data on Ba2YBr7 by Materials Project

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Abstract

Ba2YBr7 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 3.30–3.56 Å. In the second 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 3.30–3.58 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.85–2.99 Å. There are seven 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 to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-752620

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; Ba2YBr7; Ba-Br-Y

OSTI Identifier:: 1288710

DOI:: https://doi.org/10.17188/1288710

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                    The Materials Project. Materials Data on Ba2YBr7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288710.

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                    The Materials Project. Materials Data on Ba2YBr7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288710

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                    The Materials Project. 2020.  
"Materials Data on Ba2YBr7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288710.  https://www.osti.gov/servlets/purl/1288710. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1288710,

  title        = {Materials Data on Ba2YBr7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2YBr7 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 3.30–3.56 Å. In the second 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 3.30–3.58 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.85–2.99 Å. There are seven 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 to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing BrBa3Y tetrahedra. In the sixth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrBa3Y tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.},

  doi          = {10.17188/1288710},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288710

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Materials Data on Ba2YBr7 by Materials Project

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Ba2YBr7 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 3.25–3.56 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.88–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry tomore »« less
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Ba2YBr7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 3.24–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging frommore »« less
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Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are sevenmore »« less

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