Materials Data on LiB(H4N)2 by Materials Project

doi:10.17188/1727516

Title: Materials Data on LiB(H4N)2 by Materials Project

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Abstract

LiB(NH4)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two LiB(NH4)2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.92–2.12 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry tomore »« less

Publication Date:: Fri May 01 04:00:00 UTC 2020

Other Number(s):: mp-1204824

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-H-Li-N; LiB(H4N)2; crystal structure

OSTI Identifier:: 1727516

DOI:: https://doi.org/10.17188/1727516

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                    Materials Data on LiB(H4N)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727516.

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                    Materials Data on LiB(H4N)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727516

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                    2020.  
"Materials Data on LiB(H4N)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727516.  https://www.osti.gov/servlets/purl/1727516. Pub date:Fri May 01 04:00:00 UTC 2020

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@article{osti_1727516,

  title        = {Materials Data on LiB(H4N)2 by Materials Project},

  
  abstractNote = {LiB(NH4)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two LiB(NH4)2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.92–2.12 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1727516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 04:00:00 UTC 2020},

  month        = {Fri May 01 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1727516

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