Materials Data on Li4BH10N3 by Materials Project

doi:10.17188/1719691

Title: Materials Data on Li4BH10N3 by Materials Project

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Abstract

Li4BN3H10 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1201205

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; Li4BH10N3; B-H-Li-N

OSTI Identifier:: 1719691

DOI:: https://doi.org/10.17188/1719691

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                    The Materials Project. Materials Data on Li4BH10N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719691.

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                    The Materials Project. Materials Data on Li4BH10N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719691

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                    The Materials Project. 2020.  
"Materials Data on Li4BH10N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719691.  https://www.osti.gov/servlets/purl/1719691. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1719691,

  title        = {Materials Data on Li4BH10N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4BN3H10 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.},

  doi          = {10.17188/1719691},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1719691

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