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Title: Materials Data on LiBeB by Materials Project

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 » 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms.« less

Publication Date:
Other Number(s):
mp-1103047
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBeB; B-Be-Li
OSTI Identifier:
1677967
DOI:
https://doi.org/10.17188/1677967

Citation Formats

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