U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce2Fe17H3 by Materials Project
Abstract
Ce2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.01 Å) and three longer (3.28 Å) Ce–Fe bond lengths. All Ce–H bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-1190701
- 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-Fe-H; Ce2Fe17H3; crystal structure
- OSTI Identifier:
- 1726868
- DOI:
- https://doi.org/10.17188/1726868
Citation Formats
Materials Data on Ce2Fe17H3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726868.
Materials Data on Ce2Fe17H3 by Materials Project. United States. doi:https://doi.org/10.17188/1726868
2020.
"Materials Data on Ce2Fe17H3 by Materials Project". United States. doi:https://doi.org/10.17188/1726868. https://www.osti.gov/servlets/purl/1726868. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1726868,
title = {Materials Data on Ce2Fe17H3 by Materials Project},
abstractNote = {Ce2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.01 Å) and three longer (3.28 Å) Ce–Fe bond lengths. All Ce–H bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.35 Å. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent HCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},
doi = {10.17188/1726868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}