Materials Data on NbNi3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654700· OSTI ID:1654700

Ni3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form NbNb6Ni6 cuboctahedra that share corners with six equivalent NbNb6Ni6 cuboctahedra, corners with twelve equivalent NiNi12 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve equivalent NiNb3Ni9 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Nb–Nb bond lengths are 2.69 Å. All Nb–Ni bond lengths are 2.69 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent NiNi12 cuboctahedra, corners with twelve equivalent NbNb6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with two equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.50 Å) and six longer (2.69 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Nb and nine Ni atoms to form distorted NiNb3Ni9 cuboctahedra that share corners with eighteen equivalent NiNb3Ni9 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve NiNi12 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ni–Ni bond lengths are 2.69 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: 1654700
• Report Number(s): mp-1220420
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-Ni
NbNi3
crystal structure