Materials Data on HoCo4Ni by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757628· OSTI ID:1757628

HoCo4Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ni atoms. There are three shorter (2.83 Å) and twelve longer (3.15 Å) Ho–Co bond lengths. All Ho–Ni bond lengths are 2.83 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ho, six equivalent Co, and three equivalent Ni atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Co9 cuboctahedra, corners with twelve equivalent CoHo4Co6Ni2 cuboctahedra, edges with six equivalent CoHo3Co6Ni3 cuboctahedra, faces with three equivalent NiHo3Co9 cuboctahedra, and faces with twenty CoHo3Co6Ni3 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.83 Å. In the second Co site, Co is bonded to four equivalent Ho, six Co, and two equivalent Ni atoms to form CoHo4Co6Ni2 cuboctahedra that share corners with four equivalent NiHo3Co9 cuboctahedra, corners with twenty CoHo3Co6Ni3 cuboctahedra, edges with ten equivalent CoHo4Co6Ni2 cuboctahedra, faces with six equivalent NiHo3Co9 cuboctahedra, and faces with sixteen CoHo3Co6Ni3 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.42 Å. Ni is bonded to three equivalent Ho and nine Co atoms to form distorted NiHo3Co9 cuboctahedra that share corners with twenty-one CoHo3Co6Ni3 cuboctahedra, edges with six equivalent NiHo3Co9 cuboctahedra, faces with two equivalent NiHo3Co9 cuboctahedra, and faces with twenty-one CoHo3Co6Ni3 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: 1757628
• Report Number(s): mp-1223872
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ho-Ni
HoCo4Ni
crystal structure