Materials Data on MgAg3 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652863· OSTI ID:1652863

Ag3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ag atoms to form MgAg12 cuboctahedra that share corners with four equivalent MgAg12 cuboctahedra, edges with eight equivalent MgAg12 cuboctahedra, edges with sixteen equivalent AgMg4Ag8 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with eight equivalent AgMg4Ag8 cuboctahedra. There are four shorter (2.90 Å) and eight longer (2.97 Å) Mg–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted square co-planar geometry to four equivalent Mg and eight equivalent Ag atoms. All Ag–Ag bond lengths are 2.97 Å. In the second Ag site, Ag is bonded to four equivalent Mg and eight Ag atoms to form distorted AgMg4Ag8 cuboctahedra that share corners with twelve equivalent AgMg4Ag8 cuboctahedra, edges with eight equivalent MgAg12 cuboctahedra, edges with eight equivalent AgMg4Ag8 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with ten equivalent AgMg4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.90 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: 1652863
• Report Number(s): mp-1185836
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Mg
MgAg3
crystal structure