Materials Data on Th(Al2Cu)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684434· OSTI ID:1684434

Th(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Th–Cu bond lengths are 3.42 Å. There are four shorter (3.13 Å) and eight longer (3.23 Å) Th–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.59 Å) and four longer (2.73 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Cu, and four equivalent 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: 1684434
• Report Number(s): mp-1104798
• Country of Publication: United States
• Language: English

Related Subjects

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