U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaH3 by Materials Project
Abstract
LaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.41 Å) and six longer (2.79 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent La3+ atoms to form HLa6 octahedra that share corners with six equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with twelve equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent La3+ atoms to form HLa4 tetrahedra that share corners with twelve equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with four equivalent HLa6 octahedra. The corner-sharing octahedral tilt angles are 55°.
- Publication Date:
- Other Number(s):
- mp-1018144
- 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; crystal structure; H-La; LaH3
- OSTI Identifier:
- 1350183
- DOI:
- https://doi.org/10.17188/1350183
Citation Formats
Materials Data on LaH3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350183.
Materials Data on LaH3 by Materials Project. United States. doi:https://doi.org/10.17188/1350183
2020.
"Materials Data on LaH3 by Materials Project". United States. doi:https://doi.org/10.17188/1350183. https://www.osti.gov/servlets/purl/1350183. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1350183,
title = {Materials Data on LaH3 by Materials Project},
abstractNote = {LaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.41 Å) and six longer (2.79 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent La3+ atoms to form HLa6 octahedra that share corners with six equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with twelve equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent La3+ atoms to form HLa4 tetrahedra that share corners with twelve equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with four equivalent HLa6 octahedra. The corner-sharing octahedral tilt angles are 55°.},
doi = {10.17188/1350183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}