Materials Data on LiZn2(BH4)5 by Materials Project

doi:10.17188/1743629

Title: Materials Data on LiZn2(BH4)5 by Materials Project

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Abstract

LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.71–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–2.07 Å. There are four 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 (1.23 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 (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1199646

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; LiZn2(BH4)5; B-H-Li-Zn

OSTI Identifier:: 1743629

DOI:: https://doi.org/10.17188/1743629

Citation Formats


                    The Materials Project. Materials Data on LiZn2(BH4)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743629.

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                    The Materials Project. Materials Data on LiZn2(BH4)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743629

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                    The Materials Project. 2020.  
"Materials Data on LiZn2(BH4)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743629.  https://www.osti.gov/servlets/purl/1743629. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1743629,

  title        = {Materials Data on LiZn2(BH4)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.71–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–2.07 Å. There are four 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 (1.23 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 (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. There are thirteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.},

  doi          = {10.17188/1743629},

  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/10.17188/1743629

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