Materials Data on Er(AlCr)6 by Materials Project

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

DOI:https://doi.org/10.17188/1721267· OSTI ID:1721267

Er(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded to twelve Cr and eight Al atoms to form distorted ErAl8Cr12 hexagonal bipyramids that share corners with eight equivalent ErAl8Cr12 hexagonal bipyramids, faces with twenty-four CrEr2Al6Cr4 cuboctahedra, and faces with two equivalent ErAl8Cr12 hexagonal bipyramids. There are four shorter (3.30 Å) and eight longer (3.34 Å) Er–Cr bond lengths. There are a spread of Er–Al bond distances ranging from 2.90–3.04 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Er, four Cr, and six Al atoms to form distorted CrEr2Al6Cr4 cuboctahedra that share corners with fourteen CrEr2Al6Cr4 cuboctahedra, edges with six CrEr2Al6Cr4 cuboctahedra, faces with ten CrEr2Al6Cr4 cuboctahedra, and faces with four equivalent ErAl8Cr12 hexagonal bipyramids. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.58–2.67 Å. In the second Cr site, Cr is bonded to two equivalent Er, four equivalent Cr, and six Al atoms to form distorted CrEr2Al6Cr4 cuboctahedra that share corners with fourteen CrEr2Al6Cr4 cuboctahedra, edges with seven CrEr2Al6Cr4 cuboctahedra, faces with nine CrEr2Al6Cr4 cuboctahedra, and faces with four equivalent ErAl8Cr12 hexagonal bipyramids. There are four shorter (2.65 Å) and two longer (2.70 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 Er, 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 Er, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, 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: 1721267
• Report Number(s): mp-1225098
• Country of Publication: United States
• Language: English

Related Subjects

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