Materials Data on Cu3Pd by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276771· OSTI ID:1276771

Cu3Pd is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve equivalent PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six equivalent PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. All Pd–Cu bond lengths are 2.63 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pd and eight equivalent Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve equivalent CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen equivalent CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve equivalent CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.63 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: 1276771
• Report Number(s): mp-580357
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Pd
Cu3Pd
crystal structure