Materials Data on BeNi3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1680428· OSTI ID:1680428

BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ni atoms to form BeNi12 cuboctahedra that share corners with four equivalent BeNi12 cuboctahedra, corners with eight equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen equivalent NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.45 Å) Be–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Be and eight Ni atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Be and eight equivalent Ni atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent NiBe4Ni8 cuboctahedra, corners with eight equivalent BeNi12 cuboctahedra, edges with twenty-four NiBe4Ni8 cuboctahedra, faces with six equivalent BeNi12 cuboctahedra, and faces with twelve NiBe4Ni8 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: 1680428
• Report Number(s): mp-1183432
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-Ni
BeNi3
crystal structure