U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Li(BN2)3 by Materials Project
Abstract
LiBa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Li–N bond lengths are 2.61 Å. Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Ba–N bond lengths are 2.88 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. N3- is bonded in a distorted single-bond geometry to one Li1+, four equivalent Ba2+, and one B3+ atom.
- Publication Date:
- Other Number(s):
- mp-1214440
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Ba-Li-N; Ba4Li(BN2)3; crystal structure
- OSTI Identifier:
- 1743230
- DOI:
- https://doi.org/10.17188/1743230
Citation Formats
Materials Data on Ba4Li(BN2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1743230.
Materials Data on Ba4Li(BN2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1743230
2020.
"Materials Data on Ba4Li(BN2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1743230. https://www.osti.gov/servlets/purl/1743230. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1743230,
title = {Materials Data on Ba4Li(BN2)3 by Materials Project},
abstractNote = {LiBa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Li–N bond lengths are 2.61 Å. Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Ba–N bond lengths are 2.88 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. N3- is bonded in a distorted single-bond geometry to one Li1+, four equivalent Ba2+, and one B3+ atom.},
doi = {10.17188/1743230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}