Materials Data on LiB3H8 by Materials Project

doi:10.17188/1674584

Title: Materials Data on LiB3H8 by Materials Project

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Abstract

LiB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four LiB3H8 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 4-coordinate geometry to four H1+ atoms. All Li–H bond lengths are 2.02 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are four 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 an L-shaped geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1211100

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; LiB3H8; B-H-Li

OSTI Identifier:: 1674584

DOI:: https://doi.org/10.17188/1674584

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                    The Materials Project. Materials Data on LiB3H8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674584.

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                    The Materials Project. Materials Data on LiB3H8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674584

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                    The Materials Project. 2020.  
"Materials Data on LiB3H8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674584.  https://www.osti.gov/servlets/purl/1674584. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1674584,

  title        = {Materials Data on LiB3H8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four LiB3H8 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 4-coordinate geometry to four H1+ atoms. All Li–H bond lengths are 2.02 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are four 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 an L-shaped geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.},

  doi          = {10.17188/1674584},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674584

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