Materials Data on Sm3(Co2Sn)4 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697962· OSTI ID:1697962

Sm3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Sm–Co bond distances ranging from 3.11–3.59 Å. There are a spread of Sm–Sn bond distances ranging from 3.20–3.28 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Sm and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.66 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Sm, seven Co, and three equivalent Sn atoms to form distorted CoSm2Co7Sn3 cuboctahedra that share corners with four equivalent CoSm2Co7Sn3 cuboctahedra, corners with five equivalent SnSm4Co8 cuboctahedra, faces with six equivalent SnSm4Co8 cuboctahedra, and faces with eight CoSm2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Sm, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.85 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnSm4Co8 cuboctahedra, faces with six equivalent SnSm4Co8 cuboctahedra, and faces with eight CoSm2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Sm and eight Co atoms to form distorted SnSm4Co8 cuboctahedra that share corners with four equivalent SnSm4Co8 cuboctahedra, corners with six CoSm2Co7Sn3 cuboctahedra, faces with eight CoSm2Co7Sn3 cuboctahedra, and faces with eight equivalent SnSm4Co8 cuboctahedra.

• 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: 1697962
• Report Number(s): mp-1209183
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Sm-Sn
Sm3(Co2Sn)4
crystal structure