U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FePd3 by Materials Project
Abstract
Pd3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Pd atoms to form distorted FePd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Fe–Pd bond lengths are 2.62 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdFe3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with eighteen PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with eighteen PdFe3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the third Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form distorted PdFe3Pd3 cuboctahedra that share corners with fourteen PdFe3Pd3 cuboctahedra, edges with twenty PdFe3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–Fe bond lengths are 2.62 Å. All Pd–Pd bond lengthsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224883
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; FePd3; Fe-Pd
- OSTI Identifier:
- 1741725
- DOI:
- https://doi.org/10.17188/1741725
Citation Formats
The Materials Project. Materials Data on FePd3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741725.
The Materials Project. Materials Data on FePd3 by Materials Project. United States. doi:https://doi.org/10.17188/1741725
The Materials Project. 2020.
"Materials Data on FePd3 by Materials Project". United States. doi:https://doi.org/10.17188/1741725. https://www.osti.gov/servlets/purl/1741725. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741725,
title = {Materials Data on FePd3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Pd atoms to form distorted FePd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Fe–Pd bond lengths are 2.62 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdFe3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with eighteen PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with eighteen PdFe3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the third Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form distorted PdFe3Pd3 cuboctahedra that share corners with fourteen PdFe3Pd3 cuboctahedra, edges with twenty PdFe3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–Fe bond lengths are 2.62 Å. All Pd–Pd bond lengths are 2.84 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with twenty-two PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with twenty-six PdFe3Pd3 cuboctahedra, and faces with twenty PdFe3Pd3 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–5.56 Å.},
doi = {10.17188/1741725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}