Materials Data on Sm2(CoCu)5 by Materials Project

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

DOI:https://doi.org/10.17188/1719344· OSTI ID:1719344

Sm2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.88 Å) and two longer (2.98 Å) Sm–Co bond lengths. There are eight shorter (3.22 Å) and four longer (3.23 Å) Sm–Cu bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Sm–Co bond distances ranging from 2.83–3.23 Å. All Sm–Cu bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Sm, five Co, and four equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.97 Å. All Co–Cu bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Sm, two equivalent Co, and six Cu atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Co–Cu bond lengths. In the third Co site, Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form CoSm4Co4Cu4 cuboctahedra that share corners with four equivalent CoSm4Co4Cu4 cuboctahedra, corners with twelve CuSm4Co5Cu3 cuboctahedra, edges with two equivalent CoSm4Co4Cu4 cuboctahedra, edges with eight equivalent CuSm4Co5Cu3 cuboctahedra, faces with two equivalent CoSm4Co4Cu4 cuboctahedra, and faces with eight equivalent CuSm4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.47 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form CuSm4Co4Cu4 cuboctahedra that share corners with four equivalent CoSm4Co4Cu4 cuboctahedra, corners with twelve CuSm4Co5Cu3 cuboctahedra, edges with ten CuSm4Co5Cu3 cuboctahedra, and faces with ten CuSm4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four Sm, five Co, and three Cu atoms to form CuSm4Co5Cu3 cuboctahedra that share corners with two equivalent CoSm4Co4Cu4 cuboctahedra, corners with fourteen CuSm4Co4Cu4 cuboctahedra, edges with two equivalent CoSm4Co4Cu4 cuboctahedra, edges with eight CuSm4Co5Cu3 cuboctahedra, faces with two equivalent CoSm4Co4Cu4 cuboctahedra, and faces with eight CuSm4Co4Cu4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cu–Cu 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: 1719344
• Report Number(s): mp-1219221
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cu-Sm
Sm2(CoCu)5
crystal structure