Materials Data on MgAg5 by Materials Project

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

DOI:https://doi.org/10.17188/1719543· OSTI ID:1719543

MgAg5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ag atoms to form MgAg12 cuboctahedra that share corners with six equivalent MgAg12 cuboctahedra, corners with twelve equivalent AgMg3Ag9 cuboctahedra, edges with six equivalent MgAg12 cuboctahedra, edges with twelve equivalent AgMg2Ag10 cuboctahedra, and faces with twenty AgMg2Ag10 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Mg–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to two equivalent Mg and ten Ag atoms to form distorted AgMg2Ag10 cuboctahedra that share corners with eighteen equivalent AgMg2Ag10 cuboctahedra, edges with four equivalent MgAg12 cuboctahedra, edges with fourteen AgMg2Ag10 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with sixteen AgMg2Ag10 cuboctahedra. There are six shorter (2.94 Å) and four longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to three equivalent Mg and nine Ag atoms to form distorted AgMg3Ag9 cuboctahedra that share corners with six equivalent MgAg12 cuboctahedra, corners with twelve equivalent AgMg3Ag9 cuboctahedra, edges with eighteen AgMg2Ag10 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with sixteen AgMg2Ag10 cuboctahedra. All Ag–Ag bond lengths are 2.94 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: 1719543
• Report Number(s): mp-1185839
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Mg
MgAg5
crystal structure