Materials Data on KNa(BH4)2 by Materials Project

doi:10.17188/1276244

Title: Materials Data on KNa(BH4)2 by Materials Project

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Abstract

NaK(BH4)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.92 Å. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are three shorter (2.45 Å) and six longer (2.48 Å) Na–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 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 single-bond geometry to three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry tomore »« less

Publication Date:: Sat Jul 18 04:00:00 UTC 2020

Other Number(s):: mp-571414

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; B-H-K-Na; KNa(BH4)2; crystal structure

OSTI Identifier:: 1276244

DOI:: https://doi.org/10.17188/1276244

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                    Materials Data on KNa(BH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276244.

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                    Materials Data on KNa(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276244

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                    2020.  
"Materials Data on KNa(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276244.  https://www.osti.gov/servlets/purl/1276244. Pub date:Sat Jul 18 04:00:00 UTC 2020

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@article{osti_1276244,

  title        = {Materials Data on KNa(BH4)2 by Materials Project},

  
  abstractNote = {NaK(BH4)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.92 Å. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are three shorter (2.45 Å) and six longer (2.48 Å) Na–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 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 single-bond geometry to three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one B3- atom.},

  doi          = {10.17188/1276244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 04:00:00 UTC 2020},

  month        = {Sat Jul 18 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1276244

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Materials Data on KNa(BH4)2 by Materials Project

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