Materials Data on Li2B12H33N7 by Materials Project

doi:10.17188/1747219

Title: Materials Data on Li2B12H33N7 by Materials Project

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Abstract

Li(NH3)4Li(NH3)3(BH)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules, four Li(NH3)3 clusters, and four Li(NH3)4 clusters. In each Li(NH3)3 cluster, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.07 Å) Li–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.94+ sites. In the first H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.94+ site, H+0.94+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204768

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; Li2B12H33N7; B-H-Li-N

OSTI Identifier:: 1747219

DOI:: https://doi.org/10.17188/1747219

Citation Formats


                    The Materials Project. Materials Data on Li2B12H33N7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1747219.

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                    The Materials Project. Materials Data on Li2B12H33N7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747219

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                    The Materials Project. 2019.  
"Materials Data on Li2B12H33N7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747219.  https://www.osti.gov/servlets/purl/1747219. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1747219,

  title        = {Materials Data on Li2B12H33N7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li(NH3)4Li(NH3)3(BH)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules, four Li(NH3)3 clusters, and four Li(NH3)4 clusters. In each Li(NH3)3 cluster, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.07 Å) Li–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.94+ sites. In the first H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Li–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.02 Å. There are twelve inequivalent H+0.94+ sites. In the first H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1747219},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1747219

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