Materials Data on SmEr(Co2Ni3)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733071· OSTI ID:1733071

ErSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are two shorter (2.79 Å) and four longer (2.80 Å) Er–Co bond lengths. There are eight shorter (3.11 Å) and four longer (3.15 Å) Er–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.85 Å) Sm–Co bond lengths. There are four shorter (3.15 Å) and eight longer (3.16 Å) Sm–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Er, two equivalent Sm, and six Ni atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, one Sm, and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form NiEr4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiEr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the third Ni site, Ni is bonded to two equivalent Er, two equivalent Sm, four Co, and four Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Er2Co4Ni4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.47 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: 1733071
• Report Number(s): mp-1219109
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Er-Ni-Sm
SmEr(Co2Ni3)2
crystal structure