Materials Data on ZnNi4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728033· OSTI ID:1728033

Ni4Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent Zn atoms to form NiZn3Ni9 cuboctahedra that share corners with twelve NiZn3Ni9 cuboctahedra, edges with six equivalent ZnZn6Ni6 cuboctahedra, edges with eighteen NiZn3Ni9 cuboctahedra, faces with six equivalent ZnZn6Ni6 cuboctahedra, and faces with twelve NiZn3Ni9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent ZnZn6Ni6 cuboctahedra, corners with nine NiZn3Ni9 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiZn3Ni9 cuboctahedra, and faces with eighteen NiZn3Ni9 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.53 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 ZnZn6Ni6 cuboctahedra, corners with nine NiZn3Ni9 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiZn3Ni9 cuboctahedra, and faces with eighteen NiZn3Ni9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 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 ZnZn6Ni6 cuboctahedra, corners with nine NiNi12 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.53 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent ZnZn6Ni6 cuboctahedra, corners with nine NiNi12 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Ni–Ni bond lengths. Zn is bonded to six equivalent Ni and six equivalent Zn atoms to form ZnZn6Ni6 cuboctahedra that share corners with six NiNi12 cuboctahedra, corners with six equivalent ZnZn6Ni6 cuboctahedra, edges with six equivalent ZnZn6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with six equivalent ZnZn6Ni6 cuboctahedra, and faces with twelve equivalent NiZn3Ni9 cuboctahedra. All Zn–Zn bond lengths are 2.53 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: 1728033
• Report Number(s): mp-1215582
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Zn
ZnNi4
crystal structure