Materials Data on LiBeB by Materials Project

doi:10.17188/1677967

Title: Materials Data on LiBeB by Materials Project

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Abstract

LiBeB crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two lithium molecules; two Be2B sheets oriented in the (0, 0, 1) direction; and one LiB sheet oriented in the (0, 0, 1) direction. In each Be2B sheet, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.91 Å. In the second Be2+ site, Be2+ is bonded in a distorted trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.94 Å. B3- is bonded in a distorted hexagonal planar geometry to six Be2+ atoms. In the LiB sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms. All B–B bond lengths aremore »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103047

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; LiBeB; B-Be-Li

OSTI Identifier:: 1677967

DOI:: https://doi.org/10.17188/1677967

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                    The Materials Project. Materials Data on LiBeB by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1677967.

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                    The Materials Project. Materials Data on LiBeB by Materials Project.  United States.  doi:https://doi.org/10.17188/1677967

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                    The Materials Project. 2018.  
"Materials Data on LiBeB by Materials Project".  United States.  doi:https://doi.org/10.17188/1677967.  https://www.osti.gov/servlets/purl/1677967. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1677967,

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

  author       = {The Materials Project},

  abstractNote = {LiBeB crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two lithium molecules; two Be2B sheets oriented in the (0, 0, 1) direction; and one LiB sheet oriented in the (0, 0, 1) direction. In each Be2B sheet, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.91 Å. In the second Be2+ site, Be2+ is bonded in a distorted trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.94 Å. B3- is bonded in a distorted hexagonal planar geometry to six Be2+ atoms. In the LiB sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms. All B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms.},

  doi          = {10.17188/1677967},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1677967

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