Materials Data on Ba2YB2ClO6 by Materials Project

doi:10.17188/1311551

Title: Materials Data on Ba2YB2ClO6 by Materials Project

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Abstract

Ba2Y(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Both Ba–Cl bond lengths are 3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.01 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.40 Å. Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-866310

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; Ba2YB2ClO6; B-Ba-Cl-O-Y

OSTI Identifier:: 1311551

DOI:: https://doi.org/10.17188/1311551

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                    The Materials Project. Materials Data on Ba2YB2ClO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311551.

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                    The Materials Project. Materials Data on Ba2YB2ClO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311551

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                    The Materials Project. 2020.  
"Materials Data on Ba2YB2ClO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311551.  https://www.osti.gov/servlets/purl/1311551. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1311551,

  title        = {Materials Data on Ba2YB2ClO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Y(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Both Ba–Cl bond lengths are 3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.01 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.40 Å. Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.},

  doi          = {10.17188/1311551},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311551

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