Materials Data on NiPd by Materials Project

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

DOI:https://doi.org/10.17188/1754876· OSTI ID:1754876

PdNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Ni atoms to form distorted PdNi6Pd6 cuboctahedra that share corners with twelve PdNi6Pd6 cuboctahedra, edges with twelve PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent PdNi6Pd6 cuboctahedra, and faces with twelve NiNi6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.70 Å. All Pd–Ni bond lengths are 2.64 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Ni atoms to form distorted PdNi6Pd10 cuboctahedra that share corners with ten NiNi6Pd6 cuboctahedra, corners with twelve PdNi6Pd6 cuboctahedra, edges with eight NiNi6Pd6 cuboctahedra, edges with sixteen PdNi6Pd6 cuboctahedra, faces with sixteen equivalent PdNi6Pd10 cuboctahedra, and faces with eighteen NiNi6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.70–5.40 Å. All Pd–Ni bond lengths are 2.64 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with twelve NiNi6Pd6 cuboctahedra, edges with twelve equivalent PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with twelve equivalent PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å. In the second Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Pd bond lengths are 2.64 Å. All Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 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: 1754876
• Report Number(s): mp-1220057
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Pd
NiPd
crystal structure