Materials Data on CrNi3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1324944· OSTI ID:1324944

Ni3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ni atoms to form CrNi12 cuboctahedra that share corners with four equivalent CrNi12 cuboctahedra, corners with eight equivalent NiCr4Ni8 cuboctahedra, edges with eight equivalent CrNi12 cuboctahedra, edges with sixteen equivalent NiCr4Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.50 Å) Cr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Cr and eight equivalent Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with four equivalent NiCr4Ni8 cuboctahedra, corners with eight equivalent CrNi12 cuboctahedra, edges with twenty-four NiCr4Ni8 cuboctahedra, faces with six equivalent CrNi12 cuboctahedra, and faces with twelve NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to four equivalent Cr and eight Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with twelve equivalent NiCr4Ni8 cuboctahedra, edges with eight equivalent CrNi12 cuboctahedra, edges with sixteen NiCr4Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 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: 1324944
• Report Number(s): mp-1007923
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Ni
CrNi3
crystal structure