Materials Data on AgAu by Materials Project

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

DOI:https://doi.org/10.17188/1750979· OSTI ID:1750979

AuAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au6 cuboctahedra that share corners with twelve AuAg6Au6 cuboctahedra, edges with twelve AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AuAg6Au6 cuboctahedra, and faces with twelve AgAg6Au6 cuboctahedra. All Au–Au bond lengths are 2.95 Å. All Au–Ag bond lengths are 2.94 Å. In the second Au1- site, Au1- is bonded to ten equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au10 cuboctahedra that share corners with ten AgAg6Au6 cuboctahedra, corners with twelve AuAg6Au6 cuboctahedra, edges with eight AgAg6Au6 cuboctahedra, edges with sixteen AuAg6Au6 cuboctahedra, faces with sixteen equivalent AuAg6Au10 cuboctahedra, and faces with eighteen AgAg6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–5.89 Å. All Au–Ag bond lengths are 2.94 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with twelve AgAg6Au6 cuboctahedra, edges with twelve equivalent AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with twelve equivalent AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. In the second Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Au bond lengths are 2.94 Å. All Ag–Ag bond lengths are 2.95 Å. In the third Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å.

• 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: 1750979
• Report Number(s): mp-1229092
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Au
AgAu
crystal structure