Materials Data on Th(AlAu)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690912· OSTI ID:1690912

ThAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.37 Å) and four longer (3.41 Å) Th–Au bond lengths. There are four shorter (3.36 Å) and four longer (3.44 Å) Th–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Al atoms to form distorted AuTh4Al4 tetrahedra that share corners with twelve equivalent AlTh4Au4 tetrahedra, edges with two equivalent AlTh4Au4 tetrahedra, edges with four equivalent AuTh4Al4 tetrahedra, and faces with four equivalent AuTh4Al4 tetrahedra. All Au–Al bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Th and five Al atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Th and four equivalent Au atoms to form AlTh4Au4 tetrahedra that share corners with twelve equivalent AuTh4Al4 tetrahedra, edges with two equivalent AuTh4Al4 tetrahedra, edges with four equivalent AlTh4Au4 tetrahedra, and faces with four equivalent AlTh4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Th and five Au 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: 1690912
• Report Number(s): mp-1078533
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Au-Th
Th(AlAu)2
crystal structure