Materials Data on Li3BH6 by Materials Project

doi:10.17188/1710980

Title: Materials Data on Li3BH6 by Materials Project

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Abstract

Li6BBH6(H2)3 is beta Uranium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hydrogen molecules, three BH6 clusters, and three Li6B clusters. In each BH6 cluster, B3- is bonded in an octahedral geometry to six equivalent H atoms. All B–H bond lengths are 1.30 Å. H is bonded in a single-bond geometry to one B3- atom. In each Li6B cluster, Li1+ is bonded in a 4-coordinate geometry to one B3- atom. The Li–B bond length is 2.53 Å. B3- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1180894

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; Li3BH6; B-H-Li

OSTI Identifier:: 1710980

DOI:: https://doi.org/10.17188/1710980

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                    The Materials Project. Materials Data on Li3BH6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1710980.

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                    The Materials Project. Materials Data on Li3BH6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710980

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                    The Materials Project. 2019.  
"Materials Data on Li3BH6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710980.  https://www.osti.gov/servlets/purl/1710980. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1710980,

  title        = {Materials Data on Li3BH6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6BBH6(H2)3 is beta Uranium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hydrogen molecules, three BH6 clusters, and three Li6B clusters. In each BH6 cluster, B3- is bonded in an octahedral geometry to six equivalent H atoms. All B–H bond lengths are 1.30 Å. H is bonded in a single-bond geometry to one B3- atom. In each Li6B cluster, Li1+ is bonded in a 4-coordinate geometry to one B3- atom. The Li–B bond length is 2.53 Å. B3- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.},

  doi          = {10.17188/1710980},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1710980

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