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Title: Materials Data on LiBeB by Materials Project

Abstract

LiBeB crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six Be2+ and three B3- atoms. There are a spread of Li–Be bond distances ranging from 2.13–2.18 Å. There are one shorter (2.07 Å) and two longer (2.36 Å) Li–B bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Li–B bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four Be2+ and three B3- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–Be bond lengths. There are two shorter (2.08 Å) and one longer (2.28 Å) Li–B bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.06–2.43 Å. In the second Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms.more » There are a spread of Be–B bond distances ranging from 2.01–2.22 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Li1+ and six Be2+ atoms. In the second B3- site, B3- is bonded to four Li1+ and two equivalent B3- atoms to form distorted edge-sharing BLi4B2 tetrahedra. Both B–B bond lengths are 2.02 Å. In the third B3- site, B3- is bonded in a 4-coordinate geometry to seven Li1+, four Be2+, and two equivalent B3- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1102755
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:
1717249
DOI:
https://doi.org/10.17188/1717249

Citation Formats

The Materials Project. Materials Data on LiBeB by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1717249.
The Materials Project. Materials Data on LiBeB by Materials Project. United States. doi:https://doi.org/10.17188/1717249
The Materials Project. 2018. "Materials Data on LiBeB by Materials Project". United States. doi:https://doi.org/10.17188/1717249. https://www.osti.gov/servlets/purl/1717249. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1717249,
title = {Materials Data on LiBeB by Materials Project},
author = {The Materials Project},
abstractNote = {LiBeB crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six Be2+ and three B3- atoms. There are a spread of Li–Be bond distances ranging from 2.13–2.18 Å. There are one shorter (2.07 Å) and two longer (2.36 Å) Li–B bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Li–B bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four Be2+ and three B3- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–Be bond lengths. There are two shorter (2.08 Å) and one longer (2.28 Å) Li–B bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.06–2.43 Å. In the second Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.01–2.22 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Li1+ and six Be2+ atoms. In the second B3- site, B3- is bonded to four Li1+ and two equivalent B3- atoms to form distorted edge-sharing BLi4B2 tetrahedra. Both B–B bond lengths are 2.02 Å. In the third B3- site, B3- is bonded in a 4-coordinate geometry to seven Li1+, four Be2+, and two equivalent B3- atoms.},
doi = {10.17188/1717249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}