Materials Data on Li2(BH)11 by Materials Project

doi:10.17188/1732016

Title: Materials Data on Li2(BH)11 by Materials Project

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Abstract

(Li(BH)3)2(BH)5 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of ten boranediylradical molecules and two Li(BH)3 ribbons oriented in the (1, 0, 0) direction. In each Li(BH)3 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four H+0.64+ atoms. There is two shorter (1.88 Å) and two longer (2.11 Å) Li–H bond length. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four H+0.64+ atoms. There is two shorter (1.88 Å) and two longer (2.11 Å) Li–H bond length. There are three inequivalent B+0.82- sites. In the first B+0.82- site, B+0.82- is bonded in a distorted single-bond geometry to one H+0.64+ atom. The B–H bond length is 1.21 Å. In the second B+0.82- site, B+0.82- is bonded in a distorted single-bond geometry to one H+0.64+ atom. The B–H bond length is 1.21 Å. In the third B+0.82- site, B+0.82- is bonded in a distorted single-bond geometry to one H+0.64+ atom. The B–H bond length is 1.21 Å. There are three inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a T-shaped geometry to two Li1+more »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1210701

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; Li2(BH)11; crystal structure

OSTI Identifier:: 1732016

DOI:: https://doi.org/10.17188/1732016

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                    Materials Data on Li2(BH)11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732016.

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                    Materials Data on Li2(BH)11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732016

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                    2020.  
"Materials Data on Li2(BH)11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732016.  https://www.osti.gov/servlets/purl/1732016. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1732016,

  title        = {Materials Data on Li2(BH)11 by Materials Project},

  
  abstractNote = {(Li(BH)3)2(BH)5 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of ten boranediylradical molecules and two Li(BH)3 ribbons oriented in the (1, 0, 0) direction. In each Li(BH)3 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four H+0.64+ atoms. There is two shorter (1.88 Å) and two longer (2.11 Å) Li–H bond length. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four H+0.64+ atoms. There is two shorter (1.88 Å) and two longer (2.11 Å) Li–H bond length. There are three inequivalent B+0.82- sites. In the first B+0.82- site, B+0.82- is bonded in a distorted single-bond geometry to one H+0.64+ atom. The B–H bond length is 1.21 Å. In the second B+0.82- site, B+0.82- is bonded in a distorted single-bond geometry to one H+0.64+ atom. The B–H bond length is 1.21 Å. In the third B+0.82- site, B+0.82- is bonded in a distorted single-bond geometry to one H+0.64+ atom. The B–H bond length is 1.21 Å. There are three inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a T-shaped geometry to two Li1+ and one B+0.82- atom. In the second H+0.64+ site, H+0.64+ is bonded in a water-like geometry to one Li1+ and one B+0.82- atom. In the third H+0.64+ site, H+0.64+ is bonded in a water-like geometry to one Li1+ and one B+0.82- atom.},

  doi          = {10.17188/1732016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732016

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