Materials Data on NbNi3 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1188021· OSTI ID:1188021

Ni3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent NiNb4Ni8 cuboctahedra, edges with eight equivalent NbNi12 cuboctahedra, edges with sixteen equivalent NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.62 Å) Nb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NiNb4Ni8 cuboctahedra, corners with eight equivalent NbNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve equivalent NiNb4Ni8 cuboctahedra, edges with eight equivalent NbNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 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: 1188021
• Report Number(s): mp-11513
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-Ni
NbNi3
crystal structure