Materials Data on KLi(BH4)2 by Materials Project

doi:10.17188/1718109

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

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Abstract

LiK(BH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–3.05 Å. Li1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.18 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 (1.22 Å) and three longer (1.23 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 one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to two equivalent K1+, one Li1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, 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 K1+, one Li1+, and one B3- atom. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1197966

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; KLi(BH4)2; B-H-K-Li

OSTI Identifier:: 1718109

DOI:: https://doi.org/10.17188/1718109

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                    The Materials Project. Materials Data on KLi(BH4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718109.

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                    The Materials Project. Materials Data on KLi(BH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718109

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                    The Materials Project. 2019.  
"Materials Data on KLi(BH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718109.  https://www.osti.gov/servlets/purl/1718109. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718109,

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

  author       = {The Materials Project},

  abstractNote = {LiK(BH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–3.05 Å. Li1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.18 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 (1.22 Å) and three longer (1.23 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 one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to two equivalent K1+, one Li1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, 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 K1+, one Li1+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one K1+, one Li1+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom.},

  doi          = {10.17188/1718109},

  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/10.17188/1718109

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