Materials Data on Er3(Co2Sn)4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1705910· OSTI ID:1705910

Er3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Er–Co bond distances ranging from 3.02–3.37 Å. There are a spread of Er–Sn bond distances ranging from 3.15–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Er and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.63 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Er, seven Co, and three equivalent Sn atoms to form distorted CoEr2Co7Sn3 cuboctahedra that share corners with four equivalent CoEr2Co7Sn3 cuboctahedra, corners with five equivalent SnEr4Co8 cuboctahedra, faces with six equivalent SnEr4Co8 cuboctahedra, and faces with eight CoEr2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.62 Å. There are one shorter (2.62 Å) and two longer (2.64 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.64–2.78 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 SnEr4Co8 cuboctahedra, faces with six equivalent SnEr4Co8 cuboctahedra, and faces with eight CoEr2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Er and eight Co atoms to form distorted SnEr4Co8 cuboctahedra that share corners with four equivalent SnEr4Co8 cuboctahedra, corners with six CoEr2Co7Sn3 cuboctahedra, faces with eight CoEr2Co7Sn3 cuboctahedra, and faces with eight equivalent SnEr4Co8 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: 1705910
• Report Number(s): mp-1213031
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Er-Sn
Er3(Co2Sn)4
crystal structure