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Title: Materials Data on BaLiBO3 by Materials Project

Abstract

LiBaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-6499
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; BaLiBO3; B-Ba-Li-O
OSTI Identifier:
1280929
DOI:
https://doi.org/10.17188/1280929

Citation Formats

The Materials Project. Materials Data on BaLiBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280929.
The Materials Project. Materials Data on BaLiBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1280929
The Materials Project. 2020. "Materials Data on BaLiBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1280929. https://www.osti.gov/servlets/purl/1280929. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1280929,
title = {Materials Data on BaLiBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.},
doi = {10.17188/1280929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}