Materials Data on KGd(BH4)4 by Materials Project

doi:10.17188/1709769

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

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Abstract

KGd(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are two shorter (2.43 Å) and two longer (2.66 Å) K–H bond lengths. Gd3+ is bonded in a distorted q6 geometry to ten H+0.50+ atoms. There are a spread of Gd–H bond distances ranging from 2.28–2.46 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.24 Å) B–H bond length. There are eight 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 K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ ismore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1194808

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; KGd(BH4)4; B-Gd-H-K

OSTI Identifier:: 1709769

DOI:: https://doi.org/10.17188/1709769

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                    The Materials Project. Materials Data on KGd(BH4)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1709769.

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                    The Materials Project. Materials Data on KGd(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709769

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                    The Materials Project. 2019.  
"Materials Data on KGd(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709769.  https://www.osti.gov/servlets/purl/1709769. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1709769,

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

  author       = {The Materials Project},

  abstractNote = {KGd(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are two shorter (2.43 Å) and two longer (2.66 Å) K–H bond lengths. Gd3+ is bonded in a distorted q6 geometry to ten H+0.50+ atoms. There are a spread of Gd–H bond distances ranging from 2.28–2.46 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.24 Å) B–H bond length. There are eight 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 K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one K1+ and one B3- atom.},

  doi          = {10.17188/1709769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1709769

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