Materials Data on Ba3YI9 by Materials Project

doi:10.17188/1300942

Title: Materials Data on Ba3YI9 by Materials Project

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Abstract

Ba3YI9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in amore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-771922

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; Ba3YI9; Ba-I-Y

OSTI Identifier:: 1300942

DOI:: https://doi.org/10.17188/1300942

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                    The Materials Project. Materials Data on Ba3YI9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300942.

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                    The Materials Project. Materials Data on Ba3YI9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300942

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                    The Materials Project. 2020.  
"Materials Data on Ba3YI9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300942.  https://www.osti.gov/servlets/purl/1300942. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300942,

  title        = {Materials Data on Ba3YI9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3YI9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the fifth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ba2+ and one Y3+ atom.},

  doi          = {10.17188/1300942},

  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/10.17188/1300942

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