U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr6Al16Pd7 by Materials Project
Abstract
Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pd, and eight Al atoms. All Zr–Zr bond lengths are 3.29 Å. All Zr–Pd bond lengths are 3.21 Å. There are four shorter (2.93 Å) and four longer (3.20 Å) Zr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Al atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent PdZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pd4 tetrahedra, edges with four equivalent AlZr3Pd4 tetrahedra, and faces with eight equivalent PdZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pd atoms to form distorted AlZr3Pd4 tetrahedra thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1193840
- 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; Zr6Al16Pd7; Al-Pd-Zr
- OSTI Identifier:
- 1692762
- DOI:
- https://doi.org/10.17188/1692762
Citation Formats
The Materials Project. Materials Data on Zr6Al16Pd7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1692762.
The Materials Project. Materials Data on Zr6Al16Pd7 by Materials Project. United States. doi:https://doi.org/10.17188/1692762
The Materials Project. 2020.
"Materials Data on Zr6Al16Pd7 by Materials Project". United States. doi:https://doi.org/10.17188/1692762. https://www.osti.gov/servlets/purl/1692762. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1692762,
title = {Materials Data on Zr6Al16Pd7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pd, and eight Al atoms. All Zr–Zr bond lengths are 3.29 Å. All Zr–Pd bond lengths are 3.21 Å. There are four shorter (2.93 Å) and four longer (3.20 Å) Zr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Al atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent PdZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pd4 tetrahedra, edges with four equivalent AlZr3Pd4 tetrahedra, and faces with eight equivalent PdZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pd atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent PdZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pd4 tetrahedra, edges with three equivalent PdZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pd4 tetrahedra, and faces with three equivalent AlZr3Pd4 tetrahedra.},
doi = {10.17188/1692762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}