Materials Data on Li2B3H14N by Materials Project

doi:10.17188/1666537

Title: Materials Data on Li2B3H14N by Materials Project

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Abstract

Li2B3NH14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.71+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.32 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.71+ atoms. The B–N bond length is 1.59 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted T-shaped geometry to two equivalent Li1+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204484

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; Li2B3H14N; B-H-Li-N

OSTI Identifier:: 1666537

DOI:: https://doi.org/10.17188/1666537

Citation Formats


                    The Materials Project. Materials Data on Li2B3H14N by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1666537.

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                    The Materials Project. Materials Data on Li2B3H14N by Materials Project.  United States.  doi:https://doi.org/10.17188/1666537

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                    The Materials Project. 2019.  
"Materials Data on Li2B3H14N by Materials Project".  United States.  doi:https://doi.org/10.17188/1666537.  https://www.osti.gov/servlets/purl/1666537. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1666537,

  title        = {Materials Data on Li2B3H14N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2B3NH14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.71+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.32 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.71+ atoms. The B–N bond length is 1.59 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1666537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1666537

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