Materials Data on Ba6YI15 by Materials Project

doi:10.17188/1304446

Title: Materials Data on Ba6YI15 by Materials Project

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Abstract

Ba6YI15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a faceface with one YI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.43–3.63 Å. In the second 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 3.46–4.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.78 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.55 Å. In the sixth 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 3.48–3.85 Å. Y3+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Mar 12 00:00:00 EDT 2014

Other Number(s):: mp-776782

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; Ba6YI15; Ba-I-Y

OSTI Identifier:: 1304446

DOI:: https://doi.org/10.17188/1304446

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                    The Materials Project. Materials Data on Ba6YI15 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1304446.

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                    The Materials Project. Materials Data on Ba6YI15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304446

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                    The Materials Project. 2014.  
"Materials Data on Ba6YI15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304446.  https://www.osti.gov/servlets/purl/1304446. Pub date:Wed Mar 12 00:00:00 EDT 2014

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@article{osti_1304446,

  title        = {Materials Data on Ba6YI15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6YI15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a faceface with one YI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.43–3.63 Å. In the second 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 3.46–4.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.78 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.55 Å. In the sixth 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 3.48–3.85 Å. Y3+ is bonded to seven I1- atoms to form YI7 pentagonal bipyramids that share a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 2.99–3.24 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.},

  doi          = {10.17188/1304446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Mar 12 00:00:00 EDT 2014},

  month        = {Wed Mar 12 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1304446

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