U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Dy2Fe17C2 by Materials Project
Abstract
Dy2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.35 Å. Both Dy–C bond lengths are 2.51 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the second Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the fourthmore »
- Publication Date:
- Other Number(s):
- mp-1225407
- 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; C-Dy-Fe; Dy2Fe17C2; crystal structure
- OSTI Identifier:
- 1723990
- DOI:
- https://doi.org/10.17188/1723990
Citation Formats
Materials Data on Dy2Fe17C2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723990.
Materials Data on Dy2Fe17C2 by Materials Project. United States. doi:https://doi.org/10.17188/1723990
2020.
"Materials Data on Dy2Fe17C2 by Materials Project". United States. doi:https://doi.org/10.17188/1723990. https://www.osti.gov/servlets/purl/1723990. Pub date:Thu Jun 04 04:00:00 UTC 2020
@article{osti_1723990,
title = {Materials Data on Dy2Fe17C2 by Materials Project},
abstractNote = {Dy2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.35 Å. Both Dy–C bond lengths are 2.51 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the second Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with three FeDy2Fe10 cuboctahedra, edges with two equivalent CDy2Fe4 octahedra, and faces with nine FeDy3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are two shorter (2.43 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.43 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy3Fe9 cuboctahedra, edges with two equivalent FeDy3Fe9 cuboctahedra, faces with ten FeDy3Fe9 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy2Fe10 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.},
doi = {10.17188/1723990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}