Materials Data on Cu3Rh by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704463· OSTI ID:1704463

Cu3Rh is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Cu atoms to form RhCu12 cuboctahedra that share corners with four equivalent RhCu12 cuboctahedra, corners with eight equivalent CuCu8Rh4 cuboctahedra, edges with eight equivalent RhCu12 cuboctahedra, edges with sixteen equivalent CuCu8Rh4 cuboctahedra, faces with four equivalent RhCu12 cuboctahedra, and faces with fourteen CuCu8Rh4 cuboctahedra. There are eight shorter (2.60 Å) and four longer (2.63 Å) Rh–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Rh and eight Cu atoms to form distorted CuCu8Rh4 cuboctahedra that share corners with twelve equivalent CuCu8Rh4 cuboctahedra, edges with eight equivalent RhCu12 cuboctahedra, edges with sixteen CuCu8Rh4 cuboctahedra, faces with four equivalent RhCu12 cuboctahedra, and faces with fourteen CuCu8Rh4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Rh and eight equivalent Cu atoms to form CuCu8Rh4 cuboctahedra that share corners with four equivalent CuCu8Rh4 cuboctahedra, corners with eight equivalent RhCu12 cuboctahedra, edges with twenty-four CuCu8Rh4 cuboctahedra, faces with six equivalent RhCu12 cuboctahedra, and faces with twelve CuCu8Rh4 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704463
• Report Number(s): mp-1184028
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Rh
Cu3Rh
crystal structure