Materials Data on Sr2(AlAg)5 by Materials Project

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

DOI:https://doi.org/10.17188/1747760· OSTI ID:1747760

Sr2(AgAl)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Ag and twelve Al atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Sr–Ag bond lengths. There are four shorter (3.56 Å) and eight longer (3.66 Å) Sr–Al bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten Ag and eight equivalent Al atoms. There are a spread of Sr–Ag bond distances ranging from 3.32–3.56 Å. All Sr–Al bond lengths are 3.63 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three Sr, two equivalent Ag, and four equivalent Al atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–Al bond lengths are 2.73 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three Sr and six Al atoms. There are four shorter (2.77 Å) and two longer (2.81 Å) Ag–Al bond lengths. In the third Ag site, Ag is bonded to four equivalent Sr, four equivalent Ag, and four equivalent Al atoms to form AgSr4Al4Ag4 cuboctahedra that share corners with four equivalent AgSr4Al4Ag4 cuboctahedra, corners with four equivalent AlSr4Al4Ag4 cuboctahedra, edges with two equivalent AgSr4Al4Ag4 cuboctahedra, and faces with two equivalent AgSr4Al4Ag4 cuboctahedra. All Ag–Al bond lengths are 2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sr, four equivalent Ag, and four equivalent Al atoms to form distorted AlSr4Al4Ag4 cuboctahedra that share corners with four equivalent AgSr4Al4Ag4 cuboctahedra, corners with four equivalent AlSr4Al4Ag4 cuboctahedra, edges with two equivalent AlSr4Al4Ag4 cuboctahedra, and faces with two equivalent AlSr4Al4Ag4 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sr, five Ag, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Al–Al bond lengths.

• 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: 1747760
• Report Number(s): mp-1218875
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Al-Sr
Sr2(AlAg)5
crystal structure