Materials Data on Sm2Ni7 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652704· OSTI ID:1652704

Sm2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.19 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with sixteen NiSm5Ni7 cuboctahedra, edges with ten NiSm5Ni7 cuboctahedra, and faces with ten NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. In the fourth Ni site, Ni is bonded to five Sm and seven Ni atoms to form distorted NiSm5Ni7 cuboctahedra that share corners with seventeen NiSm6Ni6 cuboctahedra, edges with eight NiSm4Ni8 cuboctahedra, and faces with fourteen NiSm6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.50 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms.

• 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: 1652704
• Report Number(s): mp-1200995
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Sm
Sm2Ni7
crystal structure