Materials Data on Gd(Al2Cu)4 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314140· OSTI ID:1314140

Gd(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Gd–Cu bond lengths are 3.37 Å. There are four shorter (3.06 Å) and eight longer (3.22 Å) Gd–Al bond lengths. Cu is bonded to two equivalent Gd, two equivalent Cu, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing CuGd2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.69 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Cu, and six Al atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Gd, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 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: 1314140
• Report Number(s): mp-973553
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cu-Gd
Gd(Al2Cu)4
crystal structure