U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HgAsPd5 by Materials Project
Abstract
Pd5HgAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Hg bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Hg, and two equivalent As atoms. There are four shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Hg bond lengths are 2.92 Å. Both Pd–As bond lengths are 2.52 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
- Publication Date:
- Other Number(s):
- mp-1077915
- 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; As-Hg-Pd; HgAsPd5; crystal structure
- OSTI Identifier:
- 1698483
- DOI:
- https://doi.org/10.17188/1698483
Citation Formats
Materials Data on HgAsPd5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698483.
Materials Data on HgAsPd5 by Materials Project. United States. doi:https://doi.org/10.17188/1698483
2020.
"Materials Data on HgAsPd5 by Materials Project". United States. doi:https://doi.org/10.17188/1698483. https://www.osti.gov/servlets/purl/1698483. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1698483,
title = {Materials Data on HgAsPd5 by Materials Project},
abstractNote = {Pd5HgAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Hg bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Hg, and two equivalent As atoms. There are four shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Hg bond lengths are 2.92 Å. Both Pd–As bond lengths are 2.52 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.},
doi = {10.17188/1698483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}