Materials Data on TbSm(Co2Ni3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1656015· OSTI ID:1656015

TbSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Tb–Co bond lengths are 2.84 Å. There are eight shorter (3.16 Å) and four longer (3.17 Å) Tb–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.84 Å. All Sm–Ni bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tb, one Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to one Tb, two equivalent Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ni atoms to form NiTb4Co4Ni4 cuboctahedra that share corners with sixteen NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiTb4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second 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 NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Tb, two equivalent Sm, four Co, and four Ni atoms to form a mixture of corner, edge, and face-sharing NiTb2Sm2Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.

• 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: 1656015
• Report Number(s): mp-1217504
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ni-Sm-Tb
TbSm(Co2Ni3)2
crystal structure