U.S. Department of EnergyOffice of Scientific and Technical Information
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 1.89 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 1.95–2.32 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 1.92–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the fifth 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 1.94–2.14 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 1.93–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-778878
- 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; BaLi4O3; Ba-Li-O
- OSTI Identifier:
- 1305933
- DOI:
- https://doi.org/10.17188/1305933
Citation Formats
The Materials Project. Materials Data on BaLi4O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305933.
The Materials Project. Materials Data on BaLi4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1305933
The Materials Project. 2020.
"Materials Data on BaLi4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1305933. https://www.osti.gov/servlets/purl/1305933. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1305933,
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 1.89 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 1.95–2.32 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 1.92–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the fifth 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 1.94–2.14 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 1.93–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.27 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 2.73–3.01 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 = {10.17188/1305933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}