Materials Data on LiBH5N by Materials Project

doi:10.17188/1685418

Title: Materials Data on LiBH5N by Materials Project

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Abstract

LiNH2BH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH2BH3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to one N3- and five H1+ atoms. The Li–N bond length is 2.03 Å. There are a spread of Li–H bond distances ranging from 1.99–2.20 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1196392

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; LiBH5N; B-H-Li-N

OSTI Identifier:: 1685418

DOI:: https://doi.org/10.17188/1685418

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                    The Materials Project. Materials Data on LiBH5N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685418.

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                    The Materials Project. Materials Data on LiBH5N by Materials Project.  United States.  doi:https://doi.org/10.17188/1685418

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                    The Materials Project. 2020.  
"Materials Data on LiBH5N by Materials Project".  United States.  doi:https://doi.org/10.17188/1685418.  https://www.osti.gov/servlets/purl/1685418. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1685418,

  title        = {Materials Data on LiBH5N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNH2BH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH2BH3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to one N3- and five H1+ atoms. The Li–N bond length is 2.03 Å. There are a spread of Li–H bond distances ranging from 1.99–2.20 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom.},

  doi          = {10.17188/1685418},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685418

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