Materials Data on CsY(BH4)4 by Materials Project

doi:10.17188/1739504

Title: Materials Data on CsY(BH4)4 by Materials Project

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Abstract

CsY(BH4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (3.19 Å) and four longer (3.36 Å) Cs–H bond lengths. Y3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are eight shorter (2.35 Å) and four longer (2.36 Å) Y–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1204501

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; CsY(BH4)4; B-Cs-H-Y

OSTI Identifier:: 1739504

DOI:: https://doi.org/10.17188/1739504

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                    The Materials Project. Materials Data on CsY(BH4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739504.

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                    The Materials Project. Materials Data on CsY(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739504

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                    The Materials Project. 2020.  
"Materials Data on CsY(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739504.  https://www.osti.gov/servlets/purl/1739504. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1739504,

  title        = {Materials Data on CsY(BH4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsY(BH4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (3.19 Å) and four longer (3.36 Å) Cs–H bond lengths. Y3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are eight shorter (2.35 Å) and four longer (2.36 Å) Y–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.},

  doi          = {10.17188/1739504},

  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/10.17188/1739504

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