U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ErH3 by Materials Project
Abstract
ErH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.21 Å) and six longer (2.55 Å) Er–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Er3+ atoms to form HEr4 tetrahedra that share corners with twelve equivalent HEr6 octahedra, corners with sixteen equivalent HEr4 tetrahedra, edges with six equivalent HEr4 tetrahedra, and faces with four equivalent HEr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Er3+ atoms to form HEr6 octahedra that share corners with six equivalent HEr6 octahedra, corners with twenty-four equivalent HEr4 tetrahedra, edges with twelve equivalent HEr6 octahedra, and faces with eight equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1018063
- 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; Er-H; ErH3
- OSTI Identifier:
- 1350134
- DOI:
- https://doi.org/10.17188/1350134
Citation Formats
Materials Data on ErH3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1350134.
Materials Data on ErH3 by Materials Project. United States. doi:https://doi.org/10.17188/1350134
2017.
"Materials Data on ErH3 by Materials Project". United States. doi:https://doi.org/10.17188/1350134. https://www.osti.gov/servlets/purl/1350134. Pub date:Wed May 10 20:00:00 EDT 2017
@article{osti_1350134,
title = {Materials Data on ErH3 by Materials Project},
abstractNote = {ErH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.21 Å) and six longer (2.55 Å) Er–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Er3+ atoms to form HEr4 tetrahedra that share corners with twelve equivalent HEr6 octahedra, corners with sixteen equivalent HEr4 tetrahedra, edges with six equivalent HEr4 tetrahedra, and faces with four equivalent HEr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Er3+ atoms to form HEr6 octahedra that share corners with six equivalent HEr6 octahedra, corners with twenty-four equivalent HEr4 tetrahedra, edges with twelve equivalent HEr6 octahedra, and faces with eight equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1350134},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}