Materials Data on TbDy3Al8 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704983· OSTI ID:1704983

Dy3TbAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Dy bond lengths. All Dy–Al bond lengths are 3.26 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. The Dy–Tb bond length is 3.41 Å. All Dy–Al bond lengths are 3.26 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Dy–Tb bond lengths are 3.41 Å. There are six shorter (3.26 Å) and six longer (3.27 Å) Dy–Al bond lengths. Tb is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. All Tb–Al bond lengths are 3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlDy6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Dy and six Al atoms to form AlDy6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlDy6Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded to four Dy, two equivalent Tb, and six Al atoms to form AlTb2Dy4Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Dy, one Tb, and six Al atoms to form AlTbDy5Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.

• 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: 1704983
• Report Number(s): mp-1217572
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Dy-Tb
TbDy3Al8
crystal structure