Materials Data on Ni4Ru by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754912· OSTI ID:1754912

RuNi4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Ni atoms to form RuNi6Ru6 cuboctahedra that share corners with six equivalent RuNi6Ru6 cuboctahedra, corners with six NiNi12 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with eighteen NiNi9Ru3 cuboctahedra, faces with six equivalent RuNi6Ru6 cuboctahedra, and faces with twelve equivalent NiNi9Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.56 Å. All Ru–Ni bond lengths are 2.55 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ru and nine Ni atoms to form NiNi9Ru3 cuboctahedra that share corners with twelve NiNi9Ru3 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with eighteen NiNi9Ru3 cuboctahedra, faces with six equivalent RuNi6Ru6 cuboctahedra, and faces with twelve NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths.

• 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: 1754912
• Report Number(s): mp-1220081
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Ru
Ni4Ru
crystal structure