Materials Data on LiBH2 by Materials Project

doi:10.17188/1274476

Title: Materials Data on LiBH2 by Materials Project

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Abstract

LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-568523

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; LiBH2; B-H-Li

OSTI Identifier:: 1274476

DOI:: https://doi.org/10.17188/1274476

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                    The Materials Project. Materials Data on LiBH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274476.

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                    The Materials Project. Materials Data on LiBH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274476

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                    The Materials Project. 2020.  
"Materials Data on LiBH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274476.  https://www.osti.gov/servlets/purl/1274476. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1274476,

  title        = {Materials Data on LiBH2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.},

  doi          = {10.17188/1274476},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1274476

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