Materials Data on Ba6YCl15 by Materials Project

doi:10.17188/1305322

Title: Materials Data on Ba6YCl15 by Materials Project

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Abstract

Ba6YCl15 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 in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.44 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.51 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms.more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-777883

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-Cl-Y; Ba6YCl15; crystal structure

OSTI Identifier:: 1305322

DOI:: https://doi.org/10.17188/1305322

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                    Materials Data on Ba6YCl15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305322.

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                    Materials Data on Ba6YCl15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305322

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                    2020.  
"Materials Data on Ba6YCl15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305322.  https://www.osti.gov/servlets/purl/1305322. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1305322,

  title        = {Materials Data on Ba6YCl15 by Materials Project},

  
  abstractNote = {Ba6YCl15 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 in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.44 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.51 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.59–2.79 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.},

  doi          = {10.17188/1305322},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1305322

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