Materials Data on ErAlCo by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1674667· OSTI ID:1674667

ErCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Co, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.09–3.22 Å. There are a spread of Er–Co bond distances ranging from 2.99–3.15 Å. There are three shorter (3.10 Å) and two longer (3.15 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Co, and seven Al atoms. There are a spread of Er–Co bond distances ranging from 2.96–3.09 Å. There are a spread of Er–Al bond distances ranging from 2.98–3.20 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Er, four Co, and two equivalent Al atoms to form distorted CoEr6Al2Co4 cuboctahedra that share corners with eight CoEr6Al2Co4 cuboctahedra, corners with ten AlEr6Al4Co2 cuboctahedra, edges with two equivalent CoEr6Al2Co4 cuboctahedra, edges with four equivalent AlEr6Al4Co2 cuboctahedra, faces with eight AlEr6Al4Co2 cuboctahedra, and faces with ten CoEr6Al2Co4 cuboctahedra. There are three shorter (2.62 Å) and one longer (2.75 Å) Co–Co bond lengths. There are one shorter (2.57 Å) and one longer (2.67 Å) Co–Al bond lengths. In the second Co site, Co is bonded to six Er, two equivalent Co, and four Al atoms to form CoEr6Al4Co2 cuboctahedra that share corners with four equivalent CoEr6Al2Co4 cuboctahedra, corners with eight AlEr6Al4Co2 cuboctahedra, edges with six equivalent CoEr6Al4Co2 cuboctahedra, faces with eight CoEr6Al2Co4 cuboctahedra, and faces with twelve AlEr6Al4Co2 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.57–2.62 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Co, and four equivalent Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with six AlEr6Al4Co2 cuboctahedra, corners with twelve CoEr6Al2Co4 cuboctahedra, edges with six AlEr6Al4Co2 cuboctahedra, faces with eight equivalent AlEr6Al4Co2 cuboctahedra, and faces with ten CoEr6Al2Co4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Er, two equivalent Co, and four Al atoms to form AlEr6Al4Co2 cuboctahedra that share corners with eight AlEr6Al4Co2 cuboctahedra, corners with ten CoEr6Al2Co4 cuboctahedra, edges with two equivalent AlEr6Al4Co2 cuboctahedra, edges with four equivalent CoEr6Al2Co4 cuboctahedra, faces with eight CoEr6Al2Co4 cuboctahedra, and faces with ten AlEr6Al4Co2 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.74 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Er and six Co atoms to form AlEr6Co6 cuboctahedra that share corners with four equivalent CoEr6Al4Co2 cuboctahedra, corners with fourteen AlEr6Al4Co2 cuboctahedra, edges with six AlEr6Al4Co2 cuboctahedra, faces with four equivalent AlEr6Al4Co2 cuboctahedra, and faces with fourteen CoEr6Al2Co4 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: 1674667
• Report Number(s): mp-1225672
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Co-Er
ErAlCo
crystal structure