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Title: Materials Data on BaLi4O3 by Materials Project

Abstract

Li4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the seventhmore » Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.89 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1178558
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; BaLi4O3; Ba-Li-O
OSTI Identifier:
1656207
DOI:
https://doi.org/10.17188/1656207

Citation Formats

The Materials Project. Materials Data on BaLi4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656207.
The Materials Project. Materials Data on BaLi4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1656207
The Materials Project. 2020. "Materials Data on BaLi4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1656207. https://www.osti.gov/servlets/purl/1656207. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656207,
title = {Materials Data on BaLi4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.89 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms.},
doi = {10.17188/1656207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}