Materials Data on Sm2Ni7 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1708384· OSTI ID:1708384

Sm2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Sm sites. In the first 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 2.86–3.28 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 2.86–3.28 Å. In the third 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 2.84–3.16 Å. In the fourth 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 2.86–3.28 Å. In the fifth 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 2.86–3.28 Å. In the sixth 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 2.86–3.28 Å. In the seventh 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 2.86–3.28 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with sixteen NiSm4Ni8 cuboctahedra, edges with ten NiSm4Ni8 cuboctahedra, and faces with ten NiSm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.48 Å. 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 2.54 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the fifth Ni site, Ni is bonded to four Sm and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiSm4Ni8 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.48 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four Sm and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiSm4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å. In the seventh Ni site, Ni is bonded to five Sm and seven Ni atoms to form distorted NiSm5Ni7 cuboctahedra that share corners with seventeen NiSm4Ni8 cuboctahedra, edges with eight NiSm5Ni7 cuboctahedra, and faces with fourteen NiSm4Ni8 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with sixteen NiSm5Ni7 cuboctahedra, edges with ten NiSm4Ni8 cuboctahedra, and faces with ten NiSm4Ni8 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 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: 1708384
• Report Number(s): mp-1188478
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Sm
Sm2Ni7
crystal structure