Materials Data on Nb3Ni by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1317563· OSTI ID:1317563

Nb3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight equivalent Nb and four equivalent Ni atoms to form distorted NbNb8Ni4 cuboctahedra that share corners with four equivalent NbNb8Ni4 cuboctahedra, corners with eight equivalent NiNb12 cuboctahedra, edges with twenty-four NbNb8Ni4 cuboctahedra, faces with six equivalent NiNb12 cuboctahedra, and faces with twelve NbNb8Ni4 cuboctahedra. All Nb–Nb bond lengths are 2.90 Å. All Nb–Ni bond lengths are 2.81 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Ni atoms to form NbNb8Ni4 cuboctahedra that share corners with twelve equivalent NbNb8Ni4 cuboctahedra, edges with eight equivalent NiNb12 cuboctahedra, edges with sixteen NbNb8Ni4 cuboctahedra, faces with four equivalent NiNb12 cuboctahedra, and faces with fourteen NbNb8Ni4 cuboctahedra. All Nb–Nb bond lengths are 2.81 Å. All Nb–Ni bond lengths are 2.90 Å. Ni is bonded to twelve Nb atoms to form NiNb12 cuboctahedra that share corners with four equivalent NiNb12 cuboctahedra, corners with eight equivalent NbNb8Ni4 cuboctahedra, edges with eight equivalent NiNb12 cuboctahedra, edges with sixteen equivalent NbNb8Ni4 cuboctahedra, faces with four equivalent NiNb12 cuboctahedra, and faces with fourteen NbNb8Ni4 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: 1317563
• Report Number(s): mp-999394
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-Ni
Nb3Ni
crystal structure