Materials Data on Nd(AlAu)2 by Materials Project

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

DOI:https://doi.org/10.17188/1711528· OSTI ID:1711528

Nd(AuAl)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Nd–Au bond lengths. There are four shorter (3.39 Å) and four longer (3.43 Å) Nd–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Nd and four equivalent Al atoms to form distorted AuNd4Al4 tetrahedra that share corners with twelve equivalent AlNd4Au4 tetrahedra, edges with two equivalent AlNd4Au4 tetrahedra, edges with four equivalent AuNd4Al4 tetrahedra, and faces with four equivalent AuNd4Al4 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 Nd and five Al atoms. There are one shorter (2.51 Å) and four longer (2.61 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nd and four equivalent Au atoms to form distorted AlNd4Au4 tetrahedra that share corners with twelve equivalent AuNd4Al4 tetrahedra, edges with two equivalent AuNd4Al4 tetrahedra, edges with four equivalent AlNd4Au4 tetrahedra, and faces with four equivalent AlNd4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Nd 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: 1711528
• Report Number(s): mp-1078947
• Country of Publication: United States
• Language: English

Related Subjects

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