Materials Data on Dy(AlCr)6 by Materials Project

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

DOI:https://doi.org/10.17188/1726720· OSTI ID:1726720

Dy(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.30 Å) and eight longer (3.35 Å) Dy–Cr bond lengths. There are a spread of Dy–Al bond distances ranging from 2.94–3.06 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Dy, four Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrDy2Al6Cr4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.59–2.68 Å. In the second Cr site, Cr is bonded to two equivalent Dy, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrDy2Al6Cr4 cuboctahedra. There are four shorter (2.66 Å) and two longer (2.72 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Dy, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.02 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, six Cr, and four Al atoms.

• 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: 1726720
• Report Number(s): mp-1225667
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cr-Dy
Dy(AlCr)6
crystal structure