Materials Data on NiGe3 by Materials Project

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

DOI:https://doi.org/10.17188/1315335· OSTI ID:1315335

NiGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve Ge atoms to form NiGe12 cuboctahedra that share corners with four equivalent NiGe12 cuboctahedra, corners with eight equivalent GeNi4Ge8 cuboctahedra, edges with eight equivalent NiGe12 cuboctahedra, edges with sixteen equivalent GeNi4Ge8 cuboctahedra, faces with four equivalent NiGe12 cuboctahedra, and faces with fourteen GeNi4Ge8 cuboctahedra. There are eight shorter (2.82 Å) and four longer (2.90 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ni and eight Ge atoms to form GeNi4Ge8 cuboctahedra that share corners with twelve equivalent GeNi4Ge8 cuboctahedra, edges with eight equivalent NiGe12 cuboctahedra, edges with sixteen GeNi4Ge8 cuboctahedra, faces with four equivalent NiGe12 cuboctahedra, and faces with fourteen GeNi4Ge8 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Ni and eight equivalent Ge atoms to form GeNi4Ge8 cuboctahedra that share corners with four equivalent GeNi4Ge8 cuboctahedra, corners with eight equivalent NiGe12 cuboctahedra, edges with twenty-four GeNi4Ge8 cuboctahedra, faces with six equivalent NiGe12 cuboctahedra, and faces with twelve GeNi4Ge8 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: 1315335
• Report Number(s): mp-976774
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Ni
NiGe3
crystal structure