U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PdAu by Materials Project
Abstract
AuPd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Au atoms to form distorted PdPd6Au6 cuboctahedra that share corners with twelve PdPd6Au6 cuboctahedra, edges with twelve PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent PdPd6Au6 cuboctahedra, and faces with twelve AuPd6Au6 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Au bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Au atoms to form distorted PdPd10Au6 cuboctahedra that share corners with ten AuPd6Au6 cuboctahedra, corners with twelve PdPd6Au6 cuboctahedra, edges with eight AuPd6Au6 cuboctahedra, edges with sixteen PdPd6Au6 cuboctahedra, faces with sixteen equivalent PdPd10Au6 cuboctahedra, and faces with eighteen AuPd6Au6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–5.78 Å. All Pd–Au bond lengths are 2.86 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with twelve AuPd6Au6 cuboctahedra, edges with twelve equivalent PdPd6Au6 cuboctahedra, edges with twelvemore »
- Publication Date:
- Other Number(s):
- mp-1219920
- 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; Au-Pd; crystal structure; PdAu
- OSTI Identifier:
- 1711144
- DOI:
- https://doi.org/10.17188/1711144
Citation Formats
Materials Data on PdAu by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711144.
Materials Data on PdAu by Materials Project. United States. doi:https://doi.org/10.17188/1711144
2020.
"Materials Data on PdAu by Materials Project". United States. doi:https://doi.org/10.17188/1711144. https://www.osti.gov/servlets/purl/1711144. Pub date:Sun May 03 20:00:00 EDT 2020
@article{osti_1711144,
title = {Materials Data on PdAu by Materials Project},
abstractNote = {AuPd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Au atoms to form distorted PdPd6Au6 cuboctahedra that share corners with twelve PdPd6Au6 cuboctahedra, edges with twelve PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent PdPd6Au6 cuboctahedra, and faces with twelve AuPd6Au6 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Au bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Au atoms to form distorted PdPd10Au6 cuboctahedra that share corners with ten AuPd6Au6 cuboctahedra, corners with twelve PdPd6Au6 cuboctahedra, edges with eight AuPd6Au6 cuboctahedra, edges with sixteen PdPd6Au6 cuboctahedra, faces with sixteen equivalent PdPd10Au6 cuboctahedra, and faces with eighteen AuPd6Au6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–5.78 Å. All Pd–Au bond lengths are 2.86 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with twelve AuPd6Au6 cuboctahedra, edges with twelve equivalent PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent AuPd6Au6 cuboctahedra, and faces with twelve equivalent PdPd6Au6 cuboctahedra. All Au–Au bond lengths are 2.89 Å. In the second Au site, Au is bonded to six Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with five equivalent PdPd10Au6 cuboctahedra, corners with twelve AuPd6Au6 cuboctahedra, edges with ten PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent AuPd6Au6 cuboctahedra, and faces with fifteen PdPd6Au6 cuboctahedra. All Au–Au bond lengths are 2.89 Å. In the third Au site, Au is bonded to six Pd and six equivalent Au atoms to form distorted AuPd6Au6 cuboctahedra that share corners with five equivalent PdPd10Au6 cuboctahedra, corners with twelve AuPd6Au6 cuboctahedra, edges with ten PdPd6Au6 cuboctahedra, edges with twelve AuPd6Au6 cuboctahedra, faces with six equivalent AuPd6Au6 cuboctahedra, and faces with fifteen PdPd6Au6 cuboctahedra. All Au–Pd bond lengths are 2.86 Å. All Au–Au bond lengths are 2.89 Å.},
doi = {10.17188/1711144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}