Materials Data on Li2BH6N by Materials Project

doi:10.17188/1651486

Title: Materials Data on Li2BH6N by Materials Project

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Abstract

Li2BH4NH2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to one N3- and seven H+0.67+ atoms. The Li–N bond length is 2.14 Å. There are a spread of Li–H bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H+0.67+ atom. There are a spread of Li–N bond distances ranging from 2.06–2.18 Å. The Li–H bond length is 2.19 Å. B3- is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1180702

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; Li2BH6N; B-H-Li-N

OSTI Identifier:: 1651486

DOI:: https://doi.org/10.17188/1651486

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                    The Materials Project. Materials Data on Li2BH6N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651486.

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                    The Materials Project. Materials Data on Li2BH6N by Materials Project.  United States.  doi:https://doi.org/10.17188/1651486

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                    The Materials Project. 2020.  
"Materials Data on Li2BH6N by Materials Project".  United States.  doi:https://doi.org/10.17188/1651486.  https://www.osti.gov/servlets/purl/1651486. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1651486,

  title        = {Materials Data on Li2BH6N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2BH4NH2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to one N3- and seven H+0.67+ atoms. The Li–N bond length is 2.14 Å. There are a spread of Li–H bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H+0.67+ atom. There are a spread of Li–N bond distances ranging from 2.06–2.18 Å. The Li–H bond length is 2.19 Å. B3- is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom.},

  doi          = {10.17188/1651486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651486

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