U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLiH3 by Materials Project
Abstract
LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent BaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.01 Å. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with eight equivalent LiH6 octahedra. All Ba–H bond lengths are 2.84 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.
- Publication Date:
- Other Number(s):
- mp-23818
- 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; Ba-H-Li; BaLiH3; crystal structure
- OSTI Identifier:
- 1199748
- DOI:
- https://doi.org/10.17188/1199748
Citation Formats
Materials Data on BaLiH3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199748.
Materials Data on BaLiH3 by Materials Project. United States. doi:https://doi.org/10.17188/1199748
2020.
"Materials Data on BaLiH3 by Materials Project". United States. doi:https://doi.org/10.17188/1199748. https://www.osti.gov/servlets/purl/1199748. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199748,
title = {Materials Data on BaLiH3 by Materials Project},
abstractNote = {LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent BaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.01 Å. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with eight equivalent LiH6 octahedra. All Ba–H bond lengths are 2.84 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.},
doi = {10.17188/1199748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}