Materials Data on ZrCu5 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204990· OSTI ID:1204990

The Materials Project

Cu5Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.84 Å) and four longer (2.96 Å) Zr–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Cu atoms. All Cu–Cu bond lengths are 2.83 Å. In the second Cu site, Cu is bonded to three equivalent Zr and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuZr3Cu9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Cu–Cu bond lengths.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1204990
• Report Number(s): mp-30603
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ZrCu5
Cu-Zr