Materials Data on DyAlCo4 by Materials Project

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

DOI:https://doi.org/10.17188/1742671· OSTI ID:1742671

DyCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.17 Å) Dy–Co bond lengths. All Dy–Al bond lengths are 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Dy, six equivalent Co, and three equivalent Al atoms to form CoDy3Al3Co6 cuboctahedra that share corners with nine equivalent AlDy3Co9 cuboctahedra, corners with twelve equivalent CoDy4Al2Co6 cuboctahedra, edges with six equivalent CoDy3Al3Co6 cuboctahedra, faces with three equivalent AlDy3Co9 cuboctahedra, and faces with twenty CoDy3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.90 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Al atoms to form distorted CoDy4Al2Co6 cuboctahedra that share corners with four equivalent AlDy3Co9 cuboctahedra, corners with twenty CoDy3Al3Co6 cuboctahedra, edges with ten equivalent CoDy4Al2Co6 cuboctahedra, faces with six equivalent AlDy3Co9 cuboctahedra, and faces with sixteen CoDy3Al3Co6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.43 Å. Al is bonded to three equivalent Dy and nine Co atoms to form distorted AlDy3Co9 cuboctahedra that share corners with twenty-one CoDy3Al3Co6 cuboctahedra, edges with six equivalent AlDy3Co9 cuboctahedra, faces with two equivalent AlDy3Co9 cuboctahedra, and faces with twenty-one CoDy3Al3Co6 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: 1742671
• Report Number(s): mp-1225308
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Co-Dy
DyAlCo4
crystal structure