Materials Data on SmAl8SiAu4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740644· OSTI ID:1740644

SmAu4Al8Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Au, eight equivalent Al, and four equivalent Si atoms. All Sm–Au bond lengths are 3.28 Å. All Sm–Al bond lengths are 3.41 Å. All Sm–Si bond lengths are 3.28 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Al, and one Si atom. All Au–Al bond lengths are 2.58 Å. The Au–Si bond length is 2.45 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Au–Al bond lengths are 2.63 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. All Au–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Sm, three Au, and one Si atom to form a mixture of distorted face, edge, and corner-sharing AlSm2SiAu3 tetrahedra. The Al–Si bond length is 2.57 Å. In the second Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. Si is bonded in a 1-coordinate geometry to four equivalent Sm, one Au, 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: 1740644
• Report Number(s): mp-1208872
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Au-Si-Sm
SmAl8SiAu4
crystal structure