Materials Data on Ni3Pt by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758348· OSTI ID:1758348

Ni3Pt is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with four equivalent PtNi12 cuboctahedra, corners with eight equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. There are eight shorter (2.57 Å) and four longer (2.58 Å) Pt–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with four equivalent NiNi8Pt4 cuboctahedra, corners with eight equivalent PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with six equivalent PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 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: 1758348
• Report Number(s): mp-1100766
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Pt
Ni3Pt
crystal structure