Materials Data on CrAg3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740843· OSTI ID:1740843

CrAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ag atoms to form CrAg12 cuboctahedra that share corners with four equivalent CrAg12 cuboctahedra, corners with eight equivalent AgCr4Ag8 cuboctahedra, edges with eight equivalent CrAg12 cuboctahedra, edges with sixteen equivalent AgCr4Ag8 cuboctahedra, faces with four equivalent CrAg12 cuboctahedra, and faces with fourteen AgCr4Ag8 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.93 Å) Cr–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Cr and eight Ag atoms to form AgCr4Ag8 cuboctahedra that share corners with twelve equivalent AgCr4Ag8 cuboctahedra, edges with eight equivalent CrAg12 cuboctahedra, edges with sixteen AgCr4Ag8 cuboctahedra, faces with four equivalent CrAg12 cuboctahedra, and faces with fourteen AgCr4Ag8 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.93 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Cr and eight equivalent Ag atoms to form AgCr4Ag8 cuboctahedra that share corners with four equivalent AgCr4Ag8 cuboctahedra, corners with eight equivalent CrAg12 cuboctahedra, edges with twenty-four AgCr4Ag8 cuboctahedra, faces with six equivalent CrAg12 cuboctahedra, and faces with twelve AgCr4Ag8 cuboctahedra.

• 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: 1740843
• Report Number(s): mp-1183721
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Cr
CrAg3
crystal structure