U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce2H5 by Materials Project
Abstract
Ce2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.35–2.72 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.34–2.72 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with six equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with two equivalent HCe6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with four equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°.
- Publication Date:
- Other Number(s):
- mp-1104579
- 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; Ce-H; Ce2H5; crystal structure
- OSTI Identifier:
- 1751027
- DOI:
- https://doi.org/10.17188/1751027
Citation Formats
Materials Data on Ce2H5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751027.
Materials Data on Ce2H5 by Materials Project. United States. doi:https://doi.org/10.17188/1751027
2020.
"Materials Data on Ce2H5 by Materials Project". United States. doi:https://doi.org/10.17188/1751027. https://www.osti.gov/servlets/purl/1751027. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1751027,
title = {Materials Data on Ce2H5 by Materials Project},
abstractNote = {Ce2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.35–2.72 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.34–2.72 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with six equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with two equivalent HCe6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with four equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°.},
doi = {10.17188/1751027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}