Materials Data on CuRh by Materials Project

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

DOI:https://doi.org/10.17188/1741793· OSTI ID:1741793

RhCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Cu atoms to form distorted RhCu6Rh6 cuboctahedra that share corners with twelve RhCu6Rh6 cuboctahedra, edges with twelve RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent RhCu6Rh6 cuboctahedra, and faces with twelve CuCu6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.69 Å. All Rh–Cu bond lengths are 2.64 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Cu atoms to form distorted RhCu6Rh10 cuboctahedra that share corners with ten CuCu6Rh6 cuboctahedra, corners with twelve RhCu6Rh6 cuboctahedra, edges with eight CuCu6Rh6 cuboctahedra, edges with sixteen RhCu6Rh6 cuboctahedra, faces with sixteen equivalent RhCu6Rh10 cuboctahedra, and faces with eighteen CuCu6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.69–5.39 Å. All Rh–Cu bond lengths are 2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Rh and six equivalent Cu atoms to form distorted CuCu6Rh6 cuboctahedra that share corners with twelve CuCu6Rh6 cuboctahedra, edges with twelve equivalent RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent CuCu6Rh6 cuboctahedra, and faces with twelve equivalent RhCu6Rh6 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å. In the second Cu site, Cu is bonded to six Rh and six equivalent Cu atoms to form distorted CuCu6Rh6 cuboctahedra that share corners with five equivalent RhCu6Rh10 cuboctahedra, corners with twelve CuCu6Rh6 cuboctahedra, edges with ten RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent CuCu6Rh6 cuboctahedra, and faces with fifteen RhCu6Rh6 cuboctahedra. All Cu–Rh bond lengths are 2.64 Å. All Cu–Cu bond lengths are 2.69 Å. In the third Cu site, Cu is bonded to six Rh and six equivalent Cu atoms to form distorted CuCu6Rh6 cuboctahedra that share corners with five equivalent RhCu6Rh10 cuboctahedra, corners with twelve CuCu6Rh6 cuboctahedra, edges with ten RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent CuCu6Rh6 cuboctahedra, and faces with fifteen RhCu6Rh6 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å.

• 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: 1741793
• Report Number(s): mp-1225704
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Rh
CuRh
crystal structure