Materials Data on YAlCo by Materials Project

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

DOI:https://doi.org/10.17188/1698423· OSTI ID:1698423

YCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, five Co, and seven Al atoms. There are two shorter (3.29 Å) and one longer (3.30 Å) Y–Y bond lengths. There are a spread of Y–Co bond distances ranging from 2.93–3.22 Å. There are a spread of Y–Al bond distances ranging from 3.17–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y, seven Co, and five Al atoms. The Y–Y bond length is 2.97 Å. There are a spread of Y–Co bond distances ranging from 3.04–3.15 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Y and six Al atoms to form CoY6Al6 cuboctahedra that share corners with four equivalent CoY6Al6 cuboctahedra, corners with four equivalent AlY6Al2Co4 cuboctahedra, edges with two equivalent CoY6Al6 cuboctahedra, and faces with fourteen AlY6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.66–2.76 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Y, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.86 Å. Both Co–Al bond lengths are 2.54 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Y, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Y, four Co, and two equivalent Al atoms to form distorted AlY6Al2Co4 cuboctahedra that share corners with two equivalent CoY6Al6 cuboctahedra, corners with four equivalent AlY6Al4Co2 cuboctahedra, edges with six equivalent AlY6Al2Co4 cuboctahedra, faces with three equivalent CoY6Al6 cuboctahedra, and faces with eight AlY6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Y, two equivalent Co, and four Al atoms to form distorted AlY6Al4Co2 cuboctahedra that share corners with eight AlY6Al2Co4 cuboctahedra, edges with two equivalent AlY6Al4Co2 cuboctahedra, faces with four equivalent CoY6Al6 cuboctahedra, and faces with ten AlY6Al2Co4 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.75 Å) Al–Al 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: 1698423
• Report Number(s): mp-1216079
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Co-Y
YAlCo
crystal structure